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APOLLO-ZINC01529072

 MMsINC code: MMs00049366
Type: Neutral
Formula: C6H7ClN2
SMILES:   Clc1nc(cc(n1)C)C
InChI:   InChI=1/C6H7ClN2/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.589 g/mol  logS: -2.25055  SlogP: 1.74684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.047377  Sterimol/B1: 2.51208  Sterimol/B2: 2.51379  Sterimol/B3: 2.54842
  Sterimol/B4: 6.47049  Sterimol/L: 9.48692 
 
 Surface and Volume Properties
  Accessible surface: 321.848  Positive charged surface: 161.078  Negative charged surface: 160.769  Volume: 131.625
  Hydrophobic surface: 287.816  Hydrophilic surface: 34.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.