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NCID-ZINC04545949

 MMsINC code: MMs02391120
Type: Neutral
Formula: C10H12N5O7P
SMILES:   P1(OC2C(O1)C(OC2CO)n1c2N=C(NC(=O)c2nc1)N)(O)=O
InChI:   InChI=1/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5+,6-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.208 g/mol  logS: -1.1498  SlogP: -2.6279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800143  Sterimol/B1: 2.22577  Sterimol/B2: 3.59735  Sterimol/B3: 4.05223
  Sterimol/B4: 8.02876  Sterimol/L: 12.7958 
 
 Surface and Volume Properties
  Accessible surface: 504.198  Positive charged surface: 315.612  Negative charged surface: 188.586  Volume: 252.875
  Hydrophobic surface: 133.566  Hydrophilic surface: 370.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02391121
NCID-ZINC04545949