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PUBCHEM-ZINC06072418

 MMsINC code: MMs03525254
Type: Neutral
Formula: C7H10ClN3O
SMILES:   ClCCNC1=NC(=O)N(C=C1)C
InChI:   InChI=1/C7H10ClN3O/c1-11-5-2-6(9-4-3-8)10-7(11)12/h2,5H,3-4H2,1H3,(H,9,10,12)

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Potential Energy
Epot(MMFF94)=5.22405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.63 g/mol  logS: -1.16711  SlogP: 0.7924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0247214  Sterimol/B1: 2.37682  Sterimol/B2: 2.51326  Sterimol/B3: 3.60846
  Sterimol/B4: 4.35957  Sterimol/L: 13.0482 
 
 Surface and Volume Properties
  Accessible surface: 388.033  Positive charged surface: 237.953  Negative charged surface: 150.08  Volume: 168.75
  Hydrophobic surface: 226.923  Hydrophilic surface: 161.11
 
 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.