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NCID-ZINC04522652

 MMsINC code: MMs02389300
Type: Neutral
Formula: C12H9N3O4
SMILES:   O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C12H9N3O4/c16-14(17)11-5-1-9(2-6-11)13-10-3-7-12(8-4-10)15(18)19/h1-8,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.221 g/mol  logS: -4.58566  SlogP: 3.2466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379756  Sterimol/B1: 2.22358  Sterimol/B2: 2.48303  Sterimol/B3: 3.30226
  Sterimol/B4: 5.62554  Sterimol/L: 15.4046 
 
 Surface and Volume Properties
  Accessible surface: 446.348  Positive charged surface: 172.934  Negative charged surface: 273.414  Volume: 219.625
  Hydrophobic surface: 264.757  Hydrophilic surface: 181.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.