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CHEMBRIDGE-ZINC05018740

 MMsINC code: MMs00827550
Type: Neutral
Formula: C22H16N4O4
SMILES:   o1c(ccc1\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C)-c1ccc(OC)cc1[N+](=
O)[O-]
InChI:   InChI=1/C22H16N4O4/c1-13-3-7-18-19(9-13)25-22(24-18)14(12-23)10-16-5-8-21(30-16)17-6-4-15(29-2)11-20(17)26(27)28/h3-11H,1-2H3,(H,24,25)/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.394 g/mol  logS: -7.73192  SlogP: 5.1123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229334  Sterimol/B1: 3.29161  Sterimol/B2: 4.53406  Sterimol/B3: 4.78006
  Sterimol/B4: 5.04244  Sterimol/L: 21.7615 
 
 Surface and Volume Properties
  Accessible surface: 664.235  Positive charged surface: 377.182  Negative charged surface: 287.053  Volume: 365.125
  Hydrophobic surface: 515.659  Hydrophilic surface: 148.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.