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NCID-ZINC04416364

 MMsINC code: MMs02386175
Type: Neutral
Formula: C7H6N2O3
SMILES:   Oc1ccc(N=O)cc1\C=N\O
InChI:   InChI=1/C7H6N2O3/c10-7-2-1-6(9-12)3-5(7)4-8-11/h1-4,10-11H/b8-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.136 g/mol  logS: -1.3012  SlogP: 1.5982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0057854  Sterimol/B1: 2.15369  Sterimol/B2: 2.20544  Sterimol/B3: 3.38627
  Sterimol/B4: 4.4843  Sterimol/L: 12.0213 
 
 Surface and Volume Properties
  Accessible surface: 335.46  Positive charged surface: 174.323  Negative charged surface: 161.136  Volume: 142.625
  Hydrophobic surface: 196.454  Hydrophilic surface: 139.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.