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IFLAB-ZINC05255911

 MMsINC code: MMs02085667
Type: Neutral
Formula: C14H19ClN6
SMILES:   Clc1cc(Nc2nc(nc(n2)NCC)NCC)ccc1C
InChI:   InChI=1/C14H19ClN6/c1-4-16-12-19-13(17-5-2)21-14(20-12)18-10-7-6-9(3)11(15)8-10/h6-8H,4-5H2,1-3H3,(H3,16,17,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-39.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.801 g/mol  logS: -5.01784  SlogP: 3.44062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321112  Sterimol/B1: 1.99201  Sterimol/B2: 2.44014  Sterimol/B3: 4.01513
  Sterimol/B4: 9.38059  Sterimol/L: 15.9768 
 
 Surface and Volume Properties
  Accessible surface: 566.856  Positive charged surface: 382.197  Negative charged surface: 184.659  Volume: 292.25
  Hydrophobic surface: 394.862  Hydrophilic surface: 171.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.