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PUBCHEM-ZINC02531002

 MMsINC code: MMs02894700
Type: Neutral
Formula: C7H8N4O2
SMILES:   O=[N+]([O-])c1cc(ccc1)/C(=N\N)/N
InChI:   InChI=1/C7H8N4O2/c8-7(10-9)5-2-1-3-6(4-5)11(12)13/h1-4H,9H2,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.167 g/mol  logS: -2.60792  SlogP: 0.1738  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.1949e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09849  Sterimol/B3: 2.48983
  Sterimol/B4: 6.56973  Sterimol/L: 11.4187 
 
 Surface and Volume Properties
  Accessible surface: 350.965  Positive charged surface: 166.757  Negative charged surface: 184.208  Volume: 155
  Hydrophobic surface: 135.266  Hydrophilic surface: 215.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.