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NCID-ZINC01697930

 MMsINC code: MMs02328358
Type: Neutral
Formula: C16H13N3S
SMILES:   S=C(N\N=C\c1c2c(c3c(c1)cccc3)cccc2)N
InChI:   InChI=1/C16H13N3S/c17-16(20)19-18-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H,(H3,17,19,20)/b18-10+

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Potential Energy
Epot(MMFF94)=88.3194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.367 g/mol  logS: -6.32672  SlogP: 3.1601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00064761  Sterimol/B1: 2.29623  Sterimol/B2: 2.36977  Sterimol/B3: 3.15418
  Sterimol/B4: 7.14848  Sterimol/L: 16.0387 
 
 Surface and Volume Properties
  Accessible surface: 501.081  Positive charged surface: 233.542  Negative charged surface: 245.396  Volume: 265.5
  Hydrophobic surface: 327.899  Hydrophilic surface: 173.182
 
 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.