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IBS-ZINC04870875

 MMsINC code: MMs01903822
Type: Neutral
Formula: C19H17ClN4O2
SMILES:   Clc1ccccc1Cc1cc(\C=N\NC(=O)c2[nH]nc(c2)C)c(O)cc1
InChI:   InChI=1/C19H17ClN4O2/c1-12-8-17(23-22-12)19(26)24-21-11-15-10-13(6-7-18(15)25)9-14-4-2-3-5-16(14)20/h2-8,10-11,25H,9H2,1H3,(H,22,23)(H,24,26)/b21-11+

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Potential Energy
Epot(MMFF94)=106.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.824 g/mol  logS: -4.61577  SlogP: 3.43179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351142  Sterimol/B1: 3.16707  Sterimol/B2: 4.22759  Sterimol/B3: 4.35926
  Sterimol/B4: 5.89753  Sterimol/L: 19.8829 
 
 Surface and Volume Properties
  Accessible surface: 632.598  Positive charged surface: 358.801  Negative charged surface: 273.797  Volume: 335.625
  Hydrophobic surface: 464.067  Hydrophilic surface: 168.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.