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CHEMBRIDGE-ZINC02931494

 MMsINC code: MMs00742034
Type: Neutral
Formula: C18H13N3O7
SMILES:   O(C)c1cc(cc([N+](=O)[O-])c1O)\C=C/1\C(=O)N(c2ccccc2)C(=O)NC\
1=O
InChI:   InChI=1/C18H13N3O7/c1-28-14-9-10(8-13(15(14)22)21(26)27)7-12-16(23)19-18(25)20(17(12)24)11-5-3-2-4-6-11/h2-9,22H,1H3,(H,19,23,25)/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.316 g/mol  logS: -5.00763  SlogP: 1.9754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540825  Sterimol/B1: 2.05826  Sterimol/B2: 3.43694  Sterimol/B3: 3.7497
  Sterimol/B4: 8.54652  Sterimol/L: 16.9357 
 
 Surface and Volume Properties
  Accessible surface: 588.951  Positive charged surface: 326.481  Negative charged surface: 262.47  Volume: 315.875
  Hydrophobic surface: 346.001  Hydrophilic surface: 242.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.