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PUBCHEM-ZINC05140688

 MMsINC code: MMs03212402
Type: Neutral
Formula: C17H15N5S
SMILES:   s1c2cc(N=Nc3ccc(N(CCC#N)C)cc3)ccc2nc1
InChI:   InChI=1/C17H15N5S/c1-22(10-2-9-18)15-6-3-13(4-7-15)20-21-14-5-8-16-17(11-14)23-12-19-16/h3-8,11-12H,2,10H2,1H3/b21-20+

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Potential Energy
Epot(MMFF94)=81.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.408 g/mol  logS: -4.14949  SlogP: 5.06158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128814  Sterimol/B1: 2.46416  Sterimol/B2: 2.6998  Sterimol/B3: 3.04153
  Sterimol/B4: 7.44135  Sterimol/L: 18.7585 
 
 Surface and Volume Properties
  Accessible surface: 585.015  Positive charged surface: 349.214  Negative charged surface: 235.801  Volume: 305.375
  Hydrophobic surface: 442.148  Hydrophilic surface: 142.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.