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CHEMBLOCK-ZINC00105896

 MMsINC code: MMs00498294
Type: Neutral
Formula: C14H12N4S
SMILES:   s1c2CCc3n(ncc3-c2nc1N)-c1ccccc1
InChI:   InChI=1/C14H12N4S/c15-14-17-13-10-8-16-18(9-4-2-1-3-5-9)11(10)6-7-12(13)19-14/h1-5,8H,6-7H2,(H2,15,17)

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Potential Energy
Epot(MMFF94)=62.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.344 g/mol  logS: -3.65096  SlogP: 2.67654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410075  Sterimol/B1: 2.82889  Sterimol/B2: 3.50426  Sterimol/B3: 4.06289
  Sterimol/B4: 4.86398  Sterimol/L: 15.61 
 
 Surface and Volume Properties
  Accessible surface: 475.196  Positive charged surface: 294.303  Negative charged surface: 175.711  Volume: 246.375
  Hydrophobic surface: 352.432  Hydrophilic surface: 122.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.