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CHEMBRIDGE-ZINC04963952

 MMsINC code: MMs00815958
Type: Neutral
Formula: C16H18N4S
SMILES:   S=C(Nc1ccc(cc1)C)N\N=C(\C)/c1cc(N)ccc1
InChI:   InChI=1/C16H18N4S/c1-11-6-8-15(9-7-11)18-16(21)20-19-12(2)13-4-3-5-14(17)10-13/h3-10H,17H2,1-2H3,(H2,18,20,21)/b19-12-

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Potential Energy
Epot(MMFF94)=123.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.414 g/mol  logS: -4.97136  SlogP: 3.28782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382919  Sterimol/B1: 2.7582  Sterimol/B2: 3.69037  Sterimol/B3: 3.84927
  Sterimol/B4: 5.55086  Sterimol/L: 17.6803 
 
 Surface and Volume Properties
  Accessible surface: 567.396  Positive charged surface: 331.041  Negative charged surface: 236.354  Volume: 295
  Hydrophobic surface: 409.99  Hydrophilic surface: 157.406
 
 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.