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NCID-ZINC04775279

 MMsINC code: MMs02404021
Type: Neutral
Formula: C14H14N4S
SMILES:   S=C(N\N=C(/c1ccccc1N)\c1ccccc1)N
InChI:   InChI=1/C14H14N4S/c15-12-9-5-4-8-11(12)13(17-18-14(16)19)10-6-2-1-3-7-10/h1-9H,15H2,(H3,16,18,19)/b17-13+

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Potential Energy
Epot(MMFF94)=87.0725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.36 g/mol  logS: -4.35854  SlogP: 1.8544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190119  Sterimol/B1: 2.40673  Sterimol/B2: 3.0899  Sterimol/B3: 4.40367
  Sterimol/B4: 9.24435  Sterimol/L: 13.5297 
 
 Surface and Volume Properties
  Accessible surface: 505.057  Positive charged surface: 273.113  Negative charged surface: 231.944  Volume: 259.625
  Hydrophobic surface: 310.481  Hydrophilic surface: 194.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.