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NCID-ZINC03870956

 MMsINC code: MMs02381377
Type: Neutral
Formula: C7H6N2O2
SMILES:   O=C(N)c1cc(N=O)ccc1
InChI:   InChI=1/C7H6N2O2/c8-7(10)5-2-1-3-6(4-5)9-11/h1-4H,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.137 g/mol  logS: -2.09394  SlogP: 1.1834  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.55952e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09868  Sterimol/B3: 2.55145
  Sterimol/B4: 5.33866  Sterimol/L: 10.9518 
 
 Surface and Volume Properties
  Accessible surface: 307.697  Positive charged surface: 136.419  Negative charged surface: 171.278  Volume: 132.125
  Hydrophobic surface: 199.231  Hydrophilic surface: 108.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.