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CHEMBRIDGE-ZINC01064700

 MMsINC code: MMs00656671
Type: Neutral
Formula: C16H12N4S
SMILES:   s1cc(nc1Nc1ncccc1)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H12N4S/c1-2-6-13-11(5-1)12(9-18-13)14-10-21-16(19-14)20-15-7-3-4-8-17-15/h1-10,18H,(H,17,19,20)

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Potential Energy
Epot(MMFF94)=55.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.366 g/mol  logS: -4.21477  SlogP: 4.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000371151  Sterimol/B1: 2.19402  Sterimol/B2: 2.28516  Sterimol/B3: 2.54459
  Sterimol/B4: 7.15241  Sterimol/L: 16.6993 
 
 Surface and Volume Properties
  Accessible surface: 517.621  Positive charged surface: 283.659  Negative charged surface: 222.855  Volume: 270.125
  Hydrophobic surface: 414.592  Hydrophilic surface: 103.029
 
 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.