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NCID-ZINC04353421

 MMsINC code: MMs02383792
Type: Neutral
Formula: C8H10ClN5
SMILES:   Clc1nc(NCCC)c2c([nH]nc2)n1
InChI:   InChI=1/C8H10ClN5/c1-2-3-10-6-5-4-11-14-7(5)13-8(9)12-6/h4H,2-3H2,1H3,(H2,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=18.9118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.656 g/mol  logS: -3.30769  SlogP: 1.8282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0225824  Sterimol/B1: 2.37478  Sterimol/B2: 2.37585  Sterimol/B3: 4.27198
  Sterimol/B4: 5.87537  Sterimol/L: 12.9675 
 
 Surface and Volume Properties
  Accessible surface: 412.904  Positive charged surface: 256.348  Negative charged surface: 149.741  Volume: 187.875
  Hydrophobic surface: 272.107  Hydrophilic surface: 140.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.