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CHEMBRIDGE-ZINC01472231

 MMsINC code: MMs00694468
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1ccc(cc1)COc1ccc(cc1)C1c2c(OC(N)=C1C#N)[nH]nc2C
InChI:   InChI=1/C21H17ClN4O2/c1-12-18-19(17(10-23)20(24)28-21(18)26-25-12)14-4-8-16(9-5-14)27-11-13-2-6-15(22)7-3-13/h2-9,19H,11,24H2,1H3,(H,25,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=89.8163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -5.90071  SlogP: 4.4351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909434  Sterimol/B1: 2.41183  Sterimol/B2: 3.55554  Sterimol/B3: 5.02502
  Sterimol/B4: 8.36612  Sterimol/L: 17.8145 
 
 Surface and Volume Properties
  Accessible surface: 650.404  Positive charged surface: 334.664  Negative charged surface: 315.741  Volume: 356.5
  Hydrophobic surface: 459.192  Hydrophilic surface: 191.212
 
 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.