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NCID-ZINC01596500

 MMsINC code: MMs02250479
Type: Neutral
Formula: C7H9ClN4O3
SMILES:   ClCCNC(=O)NC1=CNC(=O)NC1=O
InChI:   InChI=1/C7H9ClN4O3/c8-1-2-9-6(14)11-4-3-10-7(15)12-5(4)13/h3H,1-2H2,(H2,9,11,14)(H2,10,12,13,15)

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Potential Energy
Epot(MMFF94)=5.61834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.627 g/mol  logS: -1.25767  SlogP: -0.7948  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0415253  Sterimol/B1: 2.49215  Sterimol/B2: 2.76701  Sterimol/B3: 2.872
  Sterimol/B4: 4.93051  Sterimol/L: 14.9263 
 
 Surface and Volume Properties
  Accessible surface: 413.761  Positive charged surface: 232.925  Negative charged surface: 180.836  Volume: 183.375
  Hydrophobic surface: 126.438  Hydrophilic surface: 287.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.