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PUBCHEM-ZINC05954947

 MMsINC code: MMs03458781
Type: Neutral
Formula: C9H13N4O6P
SMILES:   P(O)(O)(=O)COC(Cn1c2NC=NC(=O)c2nc1)CO
InChI:   InChI=1/C9H13N4O6P/c14-2-6(19-5-20(16,17)18)1-13-4-12-7-8(13)10-3-11-9(7)15/h3-4,6,14H,1-2,5H2,(H,10,11,15)(H2,16,17,18)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.199 g/mol  logS: -0.02622  SlogP: -1.814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337159  Sterimol/B1: 2.5578  Sterimol/B2: 3.30485  Sterimol/B3: 6.42359
  Sterimol/B4: 6.56749  Sterimol/L: 11.7724 
 
 Surface and Volume Properties
  Accessible surface: 457.703  Positive charged surface: 317.893  Negative charged surface: 139.811  Volume: 239.625
  Hydrophobic surface: 181.244  Hydrophilic surface: 276.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.