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PUBCHEM-ZINC00389533

 MMsINC code: MMs02671409
Type: Neutral
Formula: C6H9ClN2
SMILES:   Clc1n(CC)c(nc1)C
InChI:   InChI=1/C6H9ClN2/c1-3-9-5(2)8-4-6(9)7/h4H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.605 g/mol  logS: -1.24816  SlogP: 2.13122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178997  Sterimol/B1: 2.12998  Sterimol/B2: 3.38104  Sterimol/B3: 4.27986
  Sterimol/B4: 5.00511  Sterimol/L: 9.01061 
 
 Surface and Volume Properties
  Accessible surface: 320.316  Positive charged surface: 190.232  Negative charged surface: 130.084  Volume: 138.25
  Hydrophobic surface: 280.031  Hydrophilic surface: 40.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.