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CHEMBRIDGE-ZINC01096497

MMsINC code: MMs00660242

Type: Neutral
Formula: C21H13N3O4
SMILES:   o1nc(nc1-c1ccccc1)-c1ccc(cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C21H13N3O4/c25-19(15-10-12-18(13-11-15)24(26)27)14-6-8-16(9-7-14)20-22-21(28-23-20)17-4-2-1-3-5-17/h1-13H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=143.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.352 g/mol  logS: -8.90061  SlogP: 4.5428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128061  Sterimol/B1: 2.44939  Sterimol/B2: 3.47415  Sterimol/B3: 4.56682
  Sterimol/B4: 4.72511  Sterimol/L: 21.4716 
 
 Surface and Volume Properties
  Accessible surface: 614.093  Positive charged surface: 270.074  Negative charged surface: 344.019  Volume: 333.125
  Hydrophobic surface: 448.578  Hydrophilic surface: 165.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.