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ASINEX-ZINC03888004

 MMsINC code: MMs00292009
Type: Neutral
Formula: C8H12ClN3O
SMILES:   ClCC(=O)Nc1n(ncc1)C(C)C
InChI:   InChI=1/C8H12ClN3O/c1-6(2)12-7(3-4-10-12)11-8(13)5-9/h3-4,6H,5H2,1-2H3,(H,11,13)

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Potential Energy
Epot(MMFF94)=48.1675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.657 g/mol  logS: -1.64798  SlogP: 1.7368  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127248  Sterimol/B1: 2.37464  Sterimol/B2: 2.51201  Sterimol/B3: 4.87459
  Sterimol/B4: 6.0563  Sterimol/L: 12.1221 
 
 Surface and Volume Properties
  Accessible surface: 403.906  Positive charged surface: 241.94  Negative charged surface: 161.966  Volume: 184.75
  Hydrophobic surface: 244.933  Hydrophilic surface: 158.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.