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PUBCHEM-ZINC02042977

 MMsINC code: MMs02863870
Type: Neutral
Formula: C8H12N3O5P
SMILES:   P(OCc1cnc(C)c(O)c1C(N)=N)(O)(O)=O
InChI:   InChI=1/C8H12N3O5P/c1-4-7(12)6(8(9)10)5(2-11-4)3-16-17(13,14)15/h2,12H,3H2,1H3,(H3,9,10)(H2,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-36.9255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.174 g/mol  logS: -0.08966  SlogP: -0.81481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830923  Sterimol/B1: 2.47283  Sterimol/B2: 3.1763  Sterimol/B3: 3.31793
  Sterimol/B4: 7.12411  Sterimol/L: 12.9919 
 
 Surface and Volume Properties
  Accessible surface: 458.38  Positive charged surface: 294.198  Negative charged surface: 164.182  Volume: 211.125
  Hydrophobic surface: 152.751  Hydrophilic surface: 305.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02863871
PUBCHEM-ZINC02042977