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PUBCHEM-ZINC05337159

 MMsINC code: MMs03243856
Type: Neutral
Formula: C9H10ClN3
SMILES:   ClC(n1nc2c(n1)cccc2)CC
InChI:   InChI=1/C9H10ClN3/c1-2-9(10)13-11-7-5-3-4-6-8(7)12-13/h3-6,9H,2H2,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=52.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.653 g/mol  logS: -2.22566  SlogP: 2.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518445  Sterimol/B1: 2.48428  Sterimol/B2: 3.92361  Sterimol/B3: 4.02507
  Sterimol/B4: 4.41385  Sterimol/L: 12.4891 
 
 Surface and Volume Properties
  Accessible surface: 392.063  Positive charged surface: 208.082  Negative charged surface: 183.981  Volume: 182.375
  Hydrophobic surface: 267.004  Hydrophilic surface: 125.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.