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IBS-ZINC03946855

 MMsINC code: MMs01872467
Type: Neutral
Formula: C19H18ClN5O3
SMILES:   Clc1ccc(cc1)COc1ccc(cc1OC)\C=N\NC1=NC(=O)NN=C1C
InChI:   InChI=1/C19H18ClN5O3/c1-12-18(22-19(26)25-23-12)24-21-10-14-5-8-16(17(9-14)27-2)28-11-13-3-6-15(20)7-4-13/h3-10H,11H2,1-2H3,(H2,22,24,25,26)/b21-10+

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Potential Energy
Epot(MMFF94)=134.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.838 g/mol  logS: -5.39074  SlogP: 3.6151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234163  Sterimol/B1: 3.6178  Sterimol/B2: 3.61878  Sterimol/B3: 5.52982
  Sterimol/B4: 6.74748  Sterimol/L: 21.5132 
 
 Surface and Volume Properties
  Accessible surface: 690.826  Positive charged surface: 401.804  Negative charged surface: 289.022  Volume: 358.375
  Hydrophobic surface: 501.551  Hydrophilic surface: 189.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.