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PUBCHEM-ZINC00644451

 MMsINC code: MMs02719342
Type: Neutral
Formula: C22H17ClN6O
SMILES:   Clc1cc(C)c(Oc2nc(nc(-n3nc(C)c(C#N)c3N)c2)-c2ccccc2)cc1
InChI:   InChI=1/C22H17ClN6O/c1-13-10-16(23)8-9-18(13)30-20-11-19(29-21(25)17(12-24)14(2)28-29)26-22(27-20)15-6-4-3-5-7-15/h3-11H,25H2,1-2H3

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Potential Energy
Epot(MMFF94)=108.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.872 g/mol  logS: -7.12376  SlogP: 4.84572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817339  Sterimol/B1: 2.2961  Sterimol/B2: 2.70145  Sterimol/B3: 6.10802
  Sterimol/B4: 9.39726  Sterimol/L: 18.4913 
 
 Surface and Volume Properties
  Accessible surface: 682.26  Positive charged surface: 333.639  Negative charged surface: 343.34  Volume: 385.375
  Hydrophobic surface: 541.699  Hydrophilic surface: 140.561
 
 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.