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MAYBRIDGE-ZINC00089074

 MMsINC code: MMs02129871
Type: Neutral
Formula: C13H16ClN5
SMILES:   Clc1ccc(cc1)Cn1nc(nn1)N1CCCCC1
InChI:   InChI=1/C13H16ClN5/c14-12-6-4-11(5-7-12)10-19-16-13(15-17-19)18-8-2-1-3-9-18/h4-7H,1-3,8-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.759 g/mol  logS: -3.01496  SlogP: 2.6315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994639  Sterimol/B1: 2.72929  Sterimol/B2: 3.68573  Sterimol/B3: 4.77787
  Sterimol/B4: 5.05368  Sterimol/L: 15.8179 
 
 Surface and Volume Properties
  Accessible surface: 512.472  Positive charged surface: 307.96  Negative charged surface: 204.512  Volume: 258.625
  Hydrophobic surface: 432.078  Hydrophilic surface: 80.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.