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CHEMBLOCK-ZINC02433805

 MMsINC code: MMs00531687
Type: Neutral
Formula: C19H19ClN6O2
SMILES:   Clc1ccc(N2CN(CN(n3cnnc3)C2=O)Cc2ccc(OC)cc2)cc1
InChI:   InChI=1/C19H19ClN6O2/c1-28-18-8-2-15(3-9-18)10-23-13-25(17-6-4-16(20)5-7-17)19(27)26(14-23)24-11-21-22-12-24/h2-9,11-12H,10,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.854 g/mol  logS: -3.62528  SlogP: 3.2019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860924  Sterimol/B1: 3.58501  Sterimol/B2: 4.18291  Sterimol/B3: 4.25543
  Sterimol/B4: 6.84992  Sterimol/L: 19.2414 
 
 Surface and Volume Properties
  Accessible surface: 642.18  Positive charged surface: 382.475  Negative charged surface: 259.705  Volume: 358.625
  Hydrophobic surface: 544.41  Hydrophilic surface: 97.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.