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NCID-ZINC04783136

 MMsINC code: MMs02405612
Type: Neutral
Formula: C7H6N2O2
SMILES:   O=[N+]([O-])c1ccc(N=C)cc1
InChI:   InChI=1/C7H6N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.137 g/mol  logS: -2.03315  SlogP: 1.9269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176192  Sterimol/B1: 2.15246  Sterimol/B2: 2.64022  Sterimol/B3: 3.51177
  Sterimol/B4: 4.06769  Sterimol/L: 11.4792 
 
 Surface and Volume Properties
  Accessible surface: 319.292  Positive charged surface: 164.478  Negative charged surface: 154.814  Volume: 134.375
  Hydrophobic surface: 181.629  Hydrophilic surface: 137.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.