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PUBCHEM-ZINC00068354

 MMsINC code: MMs02631395
Type: Neutral
Formula: C16H13N3OS
SMILES:   s1cc(nc1NC(=O)c1cccnc1)-c1ccc(cc1)C
InChI:   InChI=1/C16H13N3OS/c1-11-4-6-12(7-5-11)14-10-21-16(18-14)19-15(20)13-3-2-8-17-9-13/h2-10H,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=70.3203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.366 g/mol  logS: -4.4372  SlogP: 3.76582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00202638  Sterimol/B1: 2.18511  Sterimol/B2: 2.51221  Sterimol/B3: 2.90463
  Sterimol/B4: 5.71329  Sterimol/L: 18.2431 
 
 Surface and Volume Properties
  Accessible surface: 536.928  Positive charged surface: 308.733  Negative charged surface: 228.195  Volume: 275.625
  Hydrophobic surface: 458.448  Hydrophilic surface: 78.48
 
 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.