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APOLLO-ZINC03883874

 MMsINC code: MMs00056378
Type: Neutral
Formula: C7H6N4O2
SMILES:   O=[N+]([O-])c1cc2c([nH]nc2N)cc1
InChI:   InChI=1/C7H6N4O2/c8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h1-3H,(H3,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.151 g/mol  logS: -2.48997  SlogP: 1.0533  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.13685e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09815  Sterimol/B3: 3.38241
  Sterimol/B4: 5.27214  Sterimol/L: 10.8303 
 
 Surface and Volume Properties
  Accessible surface: 340.435  Positive charged surface: 161.601  Negative charged surface: 173.024  Volume: 146
  Hydrophobic surface: 120.586  Hydrophilic surface: 219.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.