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PUBCHEM-ZINC05140987

 MMsINC code: MMs03212678
Type: Neutral
Formula: C14H12N4S
SMILES:   s1c2cc(N=Nc3ccc(NC)cc3)ccc2nc1
InChI:   InChI=1/C14H12N4S/c1-15-10-2-4-11(5-3-10)17-18-12-6-7-13-14(8-12)19-9-16-13/h2-9,15H,1H3/b18-17+

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Potential Energy
Epot(MMFF94)=64.6496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.344 g/mol  logS: -3.75925  SlogP: 4.7534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00265684  Sterimol/B1: 2.37511  Sterimol/B2: 2.37527  Sterimol/B3: 3.16494
  Sterimol/B4: 5.43528  Sterimol/L: 18.0071 
 
 Surface and Volume Properties
  Accessible surface: 510.531  Positive charged surface: 311.777  Negative charged surface: 198.753  Volume: 253.375
  Hydrophobic surface: 430.419  Hydrophilic surface: 80.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.