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NCID-ZINC04362834

 MMsINC code: MMs02384012
Type: Neutral
Formula: C7H6N2O4
SMILES:   O=C(NO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.135 g/mol  logS: -2.23062  SlogP: 0.7138  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.7409e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09868  Sterimol/B3: 2.50924
  Sterimol/B4: 5.1404  Sterimol/L: 12.378 
 
 Surface and Volume Properties
  Accessible surface: 343.152  Positive charged surface: 139.933  Negative charged surface: 203.219  Volume: 146.125
  Hydrophobic surface: 140.013  Hydrophilic surface: 203.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.