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NCID-ZINC01601760

 MMsINC code: MMs02254642
Type: Tautomer
Formula: C15H12N2O4
SMILES:   O=C(\C=C(/O)\Nc1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C15H12N2O4/c18-14(11-5-2-1-3-6-11)10-15(19)16-12-7-4-8-13(9-12)17(20)21/h1-10,16,19H/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.271 g/mol  logS: -4.30668  SlogP: 3.289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0220201  Sterimol/B1: 2.76999  Sterimol/B2: 2.88414  Sterimol/B3: 4.0477
  Sterimol/B4: 4.85598  Sterimol/L: 16.5698 
 
 Surface and Volume Properties
  Accessible surface: 506.078  Positive charged surface: 234.038  Negative charged surface: 272.04  Volume: 254.75
  Hydrophobic surface: 352.737  Hydrophilic surface: 153.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02254639
NCID-ZINC01601760