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PUBCHEM-ZINC04238810

 MMsINC code: MMs03106408
Type: Neutral
Formula: C21H15ClN6O
SMILES:   Clc1ccc(cc1)C1=Nc2c(nc(nc2)Nc2ccccc2)N(CCC#N)C1=O
InChI:   InChI=1/C21H15ClN6O/c22-15-9-7-14(8-10-15)18-20(29)28(12-4-11-23)19-17(26-18)13-24-21(27-19)25-16-5-2-1-3-6-16/h1-3,5-10,13H,4,12H2,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=90.3643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.845 g/mol  logS: -6.28312  SlogP: 4.25468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289245  Sterimol/B1: 2.86228  Sterimol/B2: 3.31011  Sterimol/B3: 3.45421
  Sterimol/B4: 9.94624  Sterimol/L: 19.4334 
 
 Surface and Volume Properties
  Accessible surface: 662.56  Positive charged surface: 373.683  Negative charged surface: 288.878  Volume: 361.25
  Hydrophobic surface: 505.085  Hydrophilic surface: 157.475
 
 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.