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NCID-ZINC01651298

 MMsINC code: MMs02290747
Type: Neutral
Formula: C14H9ClN4S
SMILES:   Clc1nc(cc(n1)C)C(C#N)c1sc2c(n1)cccc2
InChI:   InChI=1/C14H9ClN4S/c1-8-6-11(19-14(15)17-8)9(7-16)13-18-10-4-2-3-5-12(10)20-13/h2-6,9H,1H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=48.4479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.773 g/mol  logS: -4.66187  SlogP: 3.7036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130754  Sterimol/B1: 2.50026  Sterimol/B2: 4.94457  Sterimol/B3: 5.72317
  Sterimol/B4: 6.1206  Sterimol/L: 14.2581 
 
 Surface and Volume Properties
  Accessible surface: 513.169  Positive charged surface: 225.179  Negative charged surface: 287.99  Volume: 262.125
  Hydrophobic surface: 393.452  Hydrophilic surface: 119.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.