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PUBCHEM-ZINC06072406

 MMsINC code: MMs03525243
Type: Neutral
Formula: C7H10ClN3O
SMILES:   ClCCN1C(=N)C=CN(C)C1=O
InChI:   InChI=1/C7H10ClN3O/c1-10-4-2-6(9)11(5-3-8)7(10)12/h2,4,9H,3,5H2,1H3/b9-6-

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Potential Energy
Epot(MMFF94)=-0.915181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.63 g/mol  logS: -1.16711  SlogP: 1.08357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0844407  Sterimol/B1: 2.48206  Sterimol/B2: 2.73515  Sterimol/B3: 2.80043
  Sterimol/B4: 5.68565  Sterimol/L: 11.52 
 
 Surface and Volume Properties
  Accessible surface: 362.035  Positive charged surface: 207.219  Negative charged surface: 154.816  Volume: 167.75
  Hydrophobic surface: 212.981  Hydrophilic surface: 149.054
 
 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.