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PUBCHEM-ZINC03634921

 MMsINC code: MMs03029167
Type: Neutral
Formula: C10H17ClN2
SMILES:   Clc1n(CC(C)C)c(nc1)C(C)C
InChI:   InChI=1/C10H17ClN2/c1-7(2)6-13-9(11)5-12-10(13)8(3)4/h5,7-8H,6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.713 g/mol  logS: -2.05524  SlogP: 3.5823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216374  Sterimol/B1: 2.67124  Sterimol/B2: 4.38639  Sterimol/B3: 4.42507
  Sterimol/B4: 4.90924  Sterimol/L: 10.1826 
 
 Surface and Volume Properties
  Accessible surface: 408.629  Positive charged surface: 263.701  Negative charged surface: 144.928  Volume: 208.875
  Hydrophobic surface: 322.361  Hydrophilic surface: 86.268
 
 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.