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PUBCHEM-ZINC06557691

 MMsINC code: MMs03795562
Type: Neutral
Formula: C8H7N3O2
SMILES:   O1N=C(c2ccccc2)C(=N)N1O
InChI:   InChI=1/C8H7N3O2/c9-8-7(10-13-11(8)12)6-4-2-1-3-5-6/h1-5,9,12H/b9-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.163 g/mol  logS: -2.35482  SlogP: 1.00437  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.06753e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09921  Sterimol/B3: 3.53903
  Sterimol/B4: 4.13018  Sterimol/L: 12.2827 
 
 Surface and Volume Properties
  Accessible surface: 355.67  Positive charged surface: 197.3  Negative charged surface: 158.37  Volume: 155.875
  Hydrophobic surface: 212.51  Hydrophilic surface: 143.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.