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NCID-ZINC05438050

 MMsINC code: MMs02462357
Type: Neutral
Formula: C14H13N3S
SMILES:   S=C(N)c1cc(ccc1)\C=N/Nc1ccccc1
InChI:   InChI=1/C14H13N3S/c15-14(18)12-6-4-5-11(9-12)10-16-17-13-7-2-1-3-8-13/h1-10,17H,(H2,15,18)/b16-10-

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Potential Energy
Epot(MMFF94)=104.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.345 g/mol  logS: -4.31242  SlogP: 2.7668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018872  Sterimol/B1: 2.55543  Sterimol/B2: 2.99562  Sterimol/B3: 3.4683
  Sterimol/B4: 4.97583  Sterimol/L: 16.0168 
 
 Surface and Volume Properties
  Accessible surface: 489.667  Positive charged surface: 260.786  Negative charged surface: 228.882  Volume: 247.5
  Hydrophobic surface: 320.112  Hydrophilic surface: 169.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.