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ASINEX-ZINC03899047

 MMsINC code: MMs00292755
Type: Neutral
Formula: C13H8N2O4
SMILES:   O=C1N(C)C(=O)c2c3c1ccc([N+](=O)[O-])c3ccc2
InChI:   InChI=1/C13H8N2O4/c1-14-12(16)8-4-2-3-7-10(15(18)19)6-5-9(11(7)8)13(14)17/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.217 g/mol  logS: -4.60284  SlogP: 1.9738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120818  Sterimol/B1: 2.43347  Sterimol/B2: 2.44937  Sterimol/B3: 4.38932
  Sterimol/B4: 5.50825  Sterimol/L: 12.422 
 
 Surface and Volume Properties
  Accessible surface: 414.166  Positive charged surface: 200.858  Negative charged surface: 203.214  Volume: 214.25
  Hydrophobic surface: 268.555  Hydrophilic surface: 145.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.