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CHEMSTAR-ZINC04013913

 MMsINC code: MMs01086310
Type: Neutral
Formula: C15H10N2O4
SMILES:   O=C1N(CC=C)C(=O)c2c3c1ccc([N+](=O)[O-])c3ccc2
InChI:   InChI=1/C15H10N2O4/c1-2-8-16-14(18)10-5-3-4-9-12(17(20)21)7-6-11(13(9)10)15(16)19/h2-7H,1,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.255 g/mol  logS: -5.09907  SlogP: 2.53  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432508  Sterimol/B1: 2.44564  Sterimol/B2: 3.66783  Sterimol/B3: 3.93143
  Sterimol/B4: 5.76328  Sterimol/L: 13.9752 
 
 Surface and Volume Properties
  Accessible surface: 461.524  Positive charged surface: 208.361  Negative charged surface: 242.926  Volume: 243.5
  Hydrophobic surface: 271.532  Hydrophilic surface: 189.992
 
 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.