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IBS-ZINC05248594

 MMsINC code: MMs01934479
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1ccc(cc1)C1c2c(OC(N)=C1C#N)[nH]nc2-c1ccc(OCC)cc1
InChI:   InChI=1/C21H17ClN4O2/c1-2-27-15-9-5-13(6-10-15)19-18-17(12-3-7-14(22)8-4-12)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)=89.5263 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: 0.133282  Sterimol/B1: 4.4057  Sterimol/B2: 4.80333  Sterimol/B3: 5.22651
  Sterimol/B4: 6.72468  Sterimol/L: 16.849 
 
 Surface and Volume Properties
  Accessible surface: 625.779  Positive charged surface: 341.687  Negative charged surface: 284.092  Volume: 354.625
  Hydrophobic surface: 414.338  Hydrophilic surface: 211.441
 
 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.