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NCID-ZINC01587525

 MMsINC code: MMs02243328
Type: Neutral
Formula: C13H14N4S
SMILES:   S=C(NNc1ccccc1)NNc1ccccc1
InChI:   InChI=1/C13H14N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=94.1807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.349 g/mol  logS: -3.50013  SlogP: 2.5047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00111678  Sterimol/B1: 2.2168  Sterimol/B2: 2.4492  Sterimol/B3: 3.54121
  Sterimol/B4: 6.83683  Sterimol/L: 16.3063 
 
 Surface and Volume Properties
  Accessible surface: 509.271  Positive charged surface: 240.396  Negative charged surface: 268.875  Volume: 249.625
  Hydrophobic surface: 389.654  Hydrophilic surface: 119.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 1  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.