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CHEMBRIDGE-ZINC04043758

 MMsINC code: MMs00760629
Type: Neutral
Formula: C22H15N3O5
SMILES:   O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C
InChI:   InChI=1/C22H15N3O5/c1-13-12-16(25(29)30)10-11-19(13)23-20(26)14-6-8-15(9-7-14)24-21(27)17-4-2-3-5-18(17)22(24)28/h2-12H,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=135.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.378 g/mol  logS: -6.67928  SlogP: 3.95612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00643058  Sterimol/B1: 2.09265  Sterimol/B2: 2.15763  Sterimol/B3: 3.20322
  Sterimol/B4: 6.63232  Sterimol/L: 21.677 
 
 Surface and Volume Properties
  Accessible surface: 636.91  Positive charged surface: 296.975  Negative charged surface: 339.935  Volume: 352.5
  Hydrophobic surface: 458.194  Hydrophilic surface: 178.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.