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ASINEX-ZINC02536518

 MMsINC code: MMs00274436
Type: Neutral
Formula: C7H10ClN3O
SMILES:   ClCC(=O)Nc1nn(C)c(c1)C
InChI:   InChI=1/C7H10ClN3O/c1-5-3-6(10-11(5)2)9-7(12)4-8/h3H,4H2,1-2H3,(H,9,10,12)

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Potential Energy
Epot(MMFF94)=24.3796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.63 g/mol  logS: -1.30695  SlogP: 1.26502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0258518  Sterimol/B1: 2.35376  Sterimol/B2: 2.37732  Sterimol/B3: 2.51166
  Sterimol/B4: 5.48884  Sterimol/L: 12.4213 
 
 Surface and Volume Properties
  Accessible surface: 383.698  Positive charged surface: 234.976  Negative charged surface: 148.722  Volume: 168.75
  Hydrophobic surface: 226.171  Hydrophilic surface: 157.527
 
 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.