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PUBCHEM-ZINC05783278

 MMsINC code: MMs03384246
Type: Neutral
Formula: C7H7N5O
SMILES:   O=C1NC(=Nc2nc(cnc12)C)N
InChI:   InChI=1/C7H7N5O/c1-3-2-9-4-5(10-3)11-7(8)12-6(4)13/h2H,1H3,(H3,8,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.167 g/mol  logS: -0.39995  SlogP: -0.52538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010353  Sterimol/B1: 2.09822  Sterimol/B2: 2.51279  Sterimol/B3: 2.788
  Sterimol/B4: 5.4384  Sterimol/L: 11.4552 
 
 Surface and Volume Properties
  Accessible surface: 342.957  Positive charged surface: 233.199  Negative charged surface: 109.758  Volume: 150.125
  Hydrophobic surface: 131.425  Hydrophilic surface: 211.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.