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PUBCHEM-ZINC00337485

 MMsINC code: MMs02658220
Type: Neutral
Formula: C9H12ClN3O
SMILES:   ClCC(=O)NN(C)c1nc(ccc1)C
InChI:   InChI=1/C9H12ClN3O/c1-7-4-3-5-8(11-7)13(2)12-9(14)6-10/h3-5H,6H2,1-2H3,(H,12,14)

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Potential Energy
Epot(MMFF94)=65.5956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.668 g/mol  logS: -1.49163  SlogP: 1.09622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0684655  Sterimol/B1: 2.00305  Sterimol/B2: 2.63854  Sterimol/B3: 3.74222
  Sterimol/B4: 6.77443  Sterimol/L: 12.2718 
 
 Surface and Volume Properties
  Accessible surface: 430.35  Positive charged surface: 260.512  Negative charged surface: 169.838  Volume: 199.125
  Hydrophobic surface: 303.501  Hydrophilic surface: 126.849
 
 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.