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PUBCHEM-ZINC06072439

 MMsINC code: MMs03525277
Type: Neutral
Formula: C7H9N5O
SMILES:   O(C)c1nc(nc2ncn(c12)C)N
InChI:   InChI=1/C7H9N5O/c1-12-3-9-5-4(12)6(13-2)11-7(8)10-5/h3H,1-2H3,(H2,8,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.1863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.183 g/mol  logS: -2.05021  SlogP: 0.3133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270886  Sterimol/B1: 2.37794  Sterimol/B2: 2.5131  Sterimol/B3: 4.56173
  Sterimol/B4: 5.06751  Sterimol/L: 10.5914 
 
 Surface and Volume Properties
  Accessible surface: 365.46  Positive charged surface: 311.257  Negative charged surface: 54.203  Volume: 163.625
  Hydrophobic surface: 217.133  Hydrophilic surface: 148.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.