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ENAMINE-ZINC03549649

 MMsINC code: MMs01502749
Type: Neutral
Formula: C15H14N4OS
SMILES:   s1ccnc1NC(=O)c1ccc(-n2nc(cc2C)C)cc1
InChI:   InChI=1/C15H14N4OS/c1-10-9-11(2)19(18-10)13-5-3-12(4-6-13)14(20)17-15-16-7-8-21-15/h3-9H,1-2H3,(H,16,17,20)

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Potential Energy
Epot(MMFF94)=77.0432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.37 g/mol  logS: -3.60693  SlogP: 3.19794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019532  Sterimol/B1: 2.17485  Sterimol/B2: 2.32889  Sterimol/B3: 3.35723
  Sterimol/B4: 6.34367  Sterimol/L: 18.1315 
 
 Surface and Volume Properties
  Accessible surface: 535.472  Positive charged surface: 299.024  Negative charged surface: 236.448  Volume: 273.875
  Hydrophobic surface: 446.576  Hydrophilic surface: 88.896
 
 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.