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ENAMINE-ZINC03395237

 MMsINC code: MMs01416479
Type: Neutral
Formula: C11H7N3OS
SMILES:   s1ccnc1NC(=O)c1cc(ccc1)C#N
InChI:   InChI=1/C11H7N3OS/c12-7-8-2-1-3-9(6-8)10(15)14-11-13-4-5-16-11/h1-6H,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=45.0611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.263 g/mol  logS: -3.17717  SlogP: 2.26708  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.09505e-07  Sterimol/B1: 2.18069  Sterimol/B2: 2.18931  Sterimol/B3: 2.53056
  Sterimol/B4: 6.0547  Sterimol/L: 14.4527 
 
 Surface and Volume Properties
  Accessible surface: 425.466  Positive charged surface: 213.214  Negative charged surface: 212.252  Volume: 206.375
  Hydrophobic surface: 276.858  Hydrophilic surface: 148.608
 
 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.