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PUBCHEM-ZINC00644454

 MMsINC code: MMs02719343
Type: Neutral
Formula: C22H17ClN6O
SMILES:   Clc1ccc(Oc2nc(nc(-n3nc(CC)c(C#N)c3N)c2)-c2ccccc2)cc1
InChI:   InChI=1/C22H17ClN6O/c1-2-18-17(13-24)21(25)29(28-18)19-12-20(30-16-10-8-15(23)9-11-16)27-22(26-19)14-6-4-3-5-7-14/h3-12H,2,25H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.872 g/mol  logS: -7.16506  SlogP: 4.79125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538184  Sterimol/B1: 2.14703  Sterimol/B2: 3.53322  Sterimol/B3: 5.15842
  Sterimol/B4: 8.48427  Sterimol/L: 18.1804 
 
 Surface and Volume Properties
  Accessible surface: 686.779  Positive charged surface: 346.924  Negative charged surface: 334.67  Volume: 383.5
  Hydrophobic surface: 527.201  Hydrophilic surface: 159.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.