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CHEMBRIDGE-ZINC00296030

MMsINC code: MMs00602996

Type: Neutral
Formula: C17H12N2O3
SMILES:   o1cccc1\C=N\c1ccc(cc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H12N2O3/c20-19(21)16-9-5-14(6-10-16)13-3-7-15(8-4-13)18-12-17-2-1-11-22-17/h1-12H/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.2435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.294 g/mol  logS: -6.2778  SlogP: 4.6054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00957677  Sterimol/B1: 2.46695  Sterimol/B2: 2.93149  Sterimol/B3: 3.34138
  Sterimol/B4: 4.47902  Sterimol/L: 19.1344 
 
 Surface and Volume Properties
  Accessible surface: 532.212  Positive charged surface: 224.687  Negative charged surface: 296.16  Volume: 271.125
  Hydrophobic surface: 417.485  Hydrophilic surface: 114.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.