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PUBCHEM-ZINC06585017

 MMsINC code: MMs03809628
Type: Neutral
Formula: C6H6N3O-
SMILES:   O=C(N[NH-])c1ccncc1
InChI:   InChI=1/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,(H3,7,8,9,10)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.134 g/mol  logS: -0.38318  SlogP: 0.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.10425e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09887  Sterimol/B3: 2.55141
  Sterimol/B4: 5.21835  Sterimol/L: 10.4721 
 
 Surface and Volume Properties
  Accessible surface: 300.329  Positive charged surface: 185.936  Negative charged surface: 114.392  Volume: 124.375
  Hydrophobic surface: 161.472  Hydrophilic surface: 138.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  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.