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NCID-ZINC01562336

 MMsINC code: MMs02224319
Type: Neutral
Formula: C9H12ClN5
SMILES:   Clc1nc(NCCC)c2c(n1)n(nc2)C
InChI:   InChI=1/C9H12ClN5/c1-3-4-11-7-6-5-12-15(2)8(6)14-9(10)13-7/h5H,3-4H2,1-2H3,(H,11,13,14)

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Potential Energy
Epot(MMFF94)=20.9411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.683 g/mol  logS: -3.2017  SlogP: 2.1978  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0202538  Sterimol/B1: 2.37498  Sterimol/B2: 2.51272  Sterimol/B3: 4.18343
  Sterimol/B4: 5.96774  Sterimol/L: 14.1818 
 
 Surface and Volume Properties
  Accessible surface: 442.844  Positive charged surface: 299.691  Negative charged surface: 137.066  Volume: 206.25
  Hydrophobic surface: 352.569  Hydrophilic surface: 90.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.