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NCID-ZINC04534371

 MMsINC code: MMs02390227
Type: Neutral
Formula: C18H25N6O12P
SMILES:   P(OC1C(O)C(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(N2C=CC(=NC2=O)N)C(O
)C1O)(O)=O
InChI:   InChI=1/C18H25N6O12P/c19-9-1-3-23(17(29)21-9)15-12(27)11(26)8(35-15)6-33-37(31,32)36-14-7(5-25)34-16(13(14)28)24-4-2-10(20)22-18(24)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H2,19,21,29)(H2,20,22,30)/t7-,8-,11+,12+,13+,14+,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.402 g/mol  logS: -0.88958  SlogP: -4.4438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125949  Sterimol/B1: 3.29694  Sterimol/B2: 4.34206  Sterimol/B3: 6.03487
  Sterimol/B4: 7.85508  Sterimol/L: 19.2308 
 
 Surface and Volume Properties
  Accessible surface: 781.901  Positive charged surface: 518.334  Negative charged surface: 263.566  Volume: 428
  Hydrophobic surface: 299.895  Hydrophilic surface: 482.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 14  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


MMs02390228
NCID-ZINC04534371