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CHEMBRIDGE-ZINC00461693

 MMsINC code: MMs00623141
Type: Neutral
Formula: C20H14N2O4
SMILES:   O=C1N(c2ccccc2CC)C(=O)c2c3c1ccc([N+](=O)[O-])c3ccc2
InChI:   InChI=1/C20H14N2O4/c1-2-12-6-3-4-9-16(12)21-19(23)14-8-5-7-13-17(22(25)26)11-10-15(18(13)14)20(21)24/h3-11H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.342 g/mol  logS: -7.10239  SlogP: 4.11097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137707  Sterimol/B1: 2.41234  Sterimol/B2: 2.9734  Sterimol/B3: 5.95383
  Sterimol/B4: 6.5674  Sterimol/L: 15.6718 
 
 Surface and Volume Properties
  Accessible surface: 545.392  Positive charged surface: 250.446  Negative charged surface: 282.739  Volume: 308.375
  Hydrophobic surface: 406.032  Hydrophilic surface: 139.36
 
 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.