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PUBCHEM-ZINC02749249

 MMsINC code: MMs02916247
Type: Neutral
Formula: C21H17ClN4O3
SMILES:   Clc1cc(NC(=O)\C(=C/c2cn[nH]c2-c2ccc(OC)cc2)\C#N)c(OC)cc1
InChI:   InChI=1/C21H17ClN4O3/c1-28-17-6-3-13(4-7-17)20-15(12-24-26-20)9-14(11-23)21(27)25-18-10-16(22)5-8-19(18)29-2/h3-10,12H,1-2H3,(H,24,26)(H,25,27)/b14-9-

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Potential Energy
Epot(MMFF94)=125.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.845 g/mol  logS: -5.91392  SlogP: 4.29298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10933  Sterimol/B1: 2.59784  Sterimol/B2: 4.52297  Sterimol/B3: 6.05617
  Sterimol/B4: 7.66416  Sterimol/L: 17.6813 
 
 Surface and Volume Properties
  Accessible surface: 677.022  Positive charged surface: 407.505  Negative charged surface: 269.517  Volume: 368
  Hydrophobic surface: 516.101  Hydrophilic surface: 160.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.