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CHEMDIV-ZINC00053170

 MMsINC code: MMs00830072
Type: Tautomer
Formula: C11H13ClN6
SMILES:   Clc1nc(nc(n1)-n1ccnc1)N1CCCCC1
InChI:   InChI=1/C11H13ClN6/c12-9-14-10(17-5-2-1-3-6-17)16-11(15-9)18-7-4-13-8-18/h4,7-8H,1-3,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.72 g/mol  logS: -3.99336  SlogP: 1.701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376314  Sterimol/B1: 3.03363  Sterimol/B2: 3.10732  Sterimol/B3: 3.11075
  Sterimol/B4: 7.23422  Sterimol/L: 14.4296 
 
 Surface and Volume Properties
  Accessible surface: 478.712  Positive charged surface: 320.192  Negative charged surface: 158.52  Volume: 235.5
  Hydrophobic surface: 377.18  Hydrophilic surface: 101.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00830071
CHEMDIV-ZINC00053170