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ASINEX-ZINC00103168

 MMsINC code: MMs00075424
Type: Neutral
Formula: C16H17N3O2
SMILES:   o1cccc1-c1cc(nc(NC(=O)C)c1C#N)CC(C)C
InChI:   InChI=1/C16H17N3O2/c1-10(2)7-12-8-13(15-5-4-6-21-15)14(9-17)16(19-12)18-11(3)20/h4-6,8,10H,7H2,1-3H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -4.53781  SlogP: 3.37015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792039  Sterimol/B1: 2.5137  Sterimol/B2: 3.0834  Sterimol/B3: 4.01089
  Sterimol/B4: 9.11275  Sterimol/L: 14.0722 
 
 Surface and Volume Properties
  Accessible surface: 536.319  Positive charged surface: 318.751  Negative charged surface: 217.567  Volume: 279.625
  Hydrophobic surface: 378.731  Hydrophilic surface: 157.588
 
 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.