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NCID-ZINC00253517

 MMsINC code: MMs02213846
Type: Neutral
Formula: C11H8N4OS
SMILES:   s1ccnc1NC(=O)Nc1ccc(cc1)C#N
InChI:   InChI=1/C11H8N4OS/c12-7-8-1-3-9(4-2-8)14-10(16)15-11-13-5-6-17-11/h1-6H,(H2,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.278 g/mol  logS: -3.07435  SlogP: 2.65878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145718  Sterimol/B1: 2.20556  Sterimol/B2: 2.52235  Sterimol/B3: 3.08433
  Sterimol/B4: 5.18747  Sterimol/L: 16.193 
 
 Surface and Volume Properties
  Accessible surface: 450.819  Positive charged surface: 247.453  Negative charged surface: 203.365  Volume: 215
  Hydrophobic surface: 282.006  Hydrophilic surface: 168.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.