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PUBCHEM-ZINC06091412

 MMsINC code: MMs03537417
Type: Neutral
Formula: C8H9ClN4
SMILES:   Clc1nc(N2CC2)cc(n1)N1CC1
InChI:   InChI=1/C8H9ClN4/c9-8-10-6(12-1-2-12)5-7(11-8)13-3-4-13/h5H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.641 g/mol  logS: -2.39879  SlogP: 0.77  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0759656  Sterimol/B1: 2.56438  Sterimol/B2: 3.06278  Sterimol/B3: 3.06475
  Sterimol/B4: 6.46519  Sterimol/L: 11.5838 
 
 Surface and Volume Properties
  Accessible surface: 385.818  Positive charged surface: 184.022  Negative charged surface: 201.795  Volume: 176.125
  Hydrophobic surface: 343.857  Hydrophilic surface: 41.961
 
 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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Ions/Tautomers related molecules: no related molecules available.