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ASINEX-ZINC00370719

 MMsINC code: MMs00125502
Type: Neutral
Formula: C7H6N4O2
SMILES:   O=[N+]([O-])C=1C=Nc2n(nc(c2)C)C=1
InChI:   InChI=1/C7H6N4O2/c1-5-2-7-8-3-6(11(12)13)4-10(7)9-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.151 g/mol  logS: -1.74409  SlogP: 0.98252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0106704  Sterimol/B1: 2.09869  Sterimol/B2: 2.51215  Sterimol/B3: 3.16881
  Sterimol/B4: 4.05759  Sterimol/L: 12.1139 
 
 Surface and Volume Properties
  Accessible surface: 349.089  Positive charged surface: 159.877  Negative charged surface: 189.212  Volume: 149.375
  Hydrophobic surface: 197.637  Hydrophilic surface: 151.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.