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NCID-ZINC04759249

 MMsINC code: MMs02401271
Type: Neutral
Formula: C7H6N2O3
SMILES:   O\N=C/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H6N2O3/c10-8-5-6-1-3-7(4-2-6)9(11)12/h1-5,10H/b8-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.136 g/mol  logS: -1.99644  SlogP: 1.4029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00402878  Sterimol/B1: 2.097  Sterimol/B2: 2.29703  Sterimol/B3: 2.89299
  Sterimol/B4: 4.85109  Sterimol/L: 11.0101 
 
 Surface and Volume Properties
  Accessible surface: 327.986  Positive charged surface: 157.604  Negative charged surface: 170.382  Volume: 139.875
  Hydrophobic surface: 151.314  Hydrophilic surface: 176.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.