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PUBCHEM-ZINC01073674

 MMsINC code: MMs02764422
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1ccc(OCc2[nH]nc3OC(N)=C(C#N)C(c23)c2ccccc2C)cc1
InChI:   InChI=1/C21H17ClN4O2/c1-12-4-2-3-5-15(12)18-16(10-23)20(24)28-21-19(18)17(25-26-21)11-27-14-8-6-13(22)7-9-14/h2-9,18H,11,24H2,1H3,(H,25,26)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=90.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -6.21416  SlogP: 4.4351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141517  Sterimol/B1: 2.88671  Sterimol/B2: 3.3497  Sterimol/B3: 6.44869
  Sterimol/B4: 7.61839  Sterimol/L: 16.7495 
 
 Surface and Volume Properties
  Accessible surface: 615.217  Positive charged surface: 298.381  Negative charged surface: 316.837  Volume: 355.625
  Hydrophobic surface: 419.565  Hydrophilic surface: 195.652
 
 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.