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CHEMBRIDGE-ZINC01230110

 MMsINC code: MMs00692125
Type: Neutral
Formula: C19H19N3O4
SMILES:   O=C(NNC(=O)\C=C\c1ccc(cc1)C(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H19N3O4/c1-13(2)15-6-3-14(4-7-15)5-12-18(23)20-21-19(24)16-8-10-17(11-9-16)22(25)26/h3-13H,1-2H3,(H,20,23)(H,21,24)/b12-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -6.38381  SlogP: 3.1926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115345  Sterimol/B1: 2.37405  Sterimol/B2: 3.3053  Sterimol/B3: 4.8739
  Sterimol/B4: 5.34659  Sterimol/L: 22.2516 
 
 Surface and Volume Properties
  Accessible surface: 634.595  Positive charged surface: 310.843  Negative charged surface: 323.753  Volume: 332.375
  Hydrophobic surface: 411.168  Hydrophilic surface: 223.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.