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CHEMBRIDGE-ZINC01108335

 MMsINC code: MMs00660878
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1cc(ccc1)C1c2c(OC(N)=C1C#N)[nH]nc2-c1ccc(OCC)cc1
InChI:   InChI=1/C21H17ClN4O2/c1-2-27-15-8-6-12(7-9-15)19-18-17(13-4-3-5-14(22)10-13)16(11-23)20(24)28-21(18)26-25-19/h3-10,17H,2,24H2,1H3,(H,25,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=88.6593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -6.54181  SlogP: 4.34698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136685  Sterimol/B1: 4.44827  Sterimol/B2: 5.27041  Sterimol/B3: 5.57592
  Sterimol/B4: 5.91324  Sterimol/L: 16.8406 
 
 Surface and Volume Properties
  Accessible surface: 628.538  Positive charged surface: 343.161  Negative charged surface: 285.377  Volume: 355.125
  Hydrophobic surface: 417.753  Hydrophilic surface: 210.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.