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CHEMDIV-ZINC06768430

 MMsINC code: MMs01017885
Type: Neutral
Formula: C19H20ClN5
SMILES:   Clc1cc(ccc1)C=1Nc2n(ncc2C#N)C=1NC1CCCCCC1
InChI:   InChI=1/C19H20ClN5/c20-15-7-5-6-13(10-15)17-19(23-16-8-3-1-2-4-9-16)25-18(24-17)14(11-21)12-22-25/h5-7,10,12,16,23-24H,1-4,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.857 g/mol  logS: -5.27079  SlogP: 4.42938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102329  Sterimol/B1: 2.85399  Sterimol/B2: 4.70308  Sterimol/B3: 4.7411
  Sterimol/B4: 9.51265  Sterimol/L: 14.1169 
 
 Surface and Volume Properties
  Accessible surface: 594.028  Positive charged surface: 353.712  Negative charged surface: 240.316  Volume: 337.125
  Hydrophobic surface: 484.029  Hydrophilic surface: 109.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.