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NCID-ZINC04544921

MMsINC code: MMs02391094

Type: Neutral
Formula: C19H25N8O12P
SMILES:   P(OC1C(O)C(OC1CO)n1c2N=C(NC(=O)c2nc1)N)(OCC1OC(N2C=CC(=NC2=O
)N)C(O)C1O)(O)=O
InChI:   InChI=1/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)16-11(30)10(29)7(38-16)4-36-40(34,35)39-13-6(3-28)37-17(12(13)31)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/t6-,7-,10+,11+,12+,13+,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.5333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.427 g/mol  logS: -1.48283  SlogP: -4.896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791408  Sterimol/B1: 3.16893  Sterimol/B2: 4.6769  Sterimol/B3: 5.65511
  Sterimol/B4: 7.78668  Sterimol/L: 22.0118 
 
 Surface and Volume Properties
  Accessible surface: 827.866  Positive charged surface: 565.362  Negative charged surface: 262.504  Volume: 457.125
  Hydrophobic surface: 285.249  Hydrophilic surface: 542.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 15  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02391095
NCID-ZINC04544921