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CHEMBLOCK-ZINC01431860

 MMsINC code: MMs00524139
Type: Neutral
Formula: C21H20ClN5O2
SMILES:   Clc1cc(Nc2nc3c(nc2-n2nc(cc2C)C)cccc3)c(OC)cc1OC
InChI:   InChI=1/C21H20ClN5O2/c1-12-9-13(2)27(26-12)21-20(23-15-7-5-6-8-16(15)25-21)24-17-10-14(22)18(28-3)11-19(17)29-4/h5-11H,1-4H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.877 g/mol  logS: -4.54266  SlogP: 4.84654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175917  Sterimol/B1: 2.3051  Sterimol/B2: 2.59092  Sterimol/B3: 3.33962
  Sterimol/B4: 12.1238  Sterimol/L: 15.6763 
 
 Surface and Volume Properties
  Accessible surface: 649.77  Positive charged surface: 415.756  Negative charged surface: 234.014  Volume: 374.125
  Hydrophobic surface: 588.686  Hydrophilic surface: 61.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.