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ASINEX-ZINC00069705

 MMsINC code: MMs00068806
Type: Neutral
Formula: C17H17N3O2
SMILES:   O(C)c1cc(N(C(=O)C)c2nc(cc(C)c2C#N)C)ccc1
InChI:   InChI=1/C17H17N3O2/c1-11-8-12(2)19-17(16(11)10-18)20(13(3)21)14-6-5-7-15(9-14)22-4/h5-9H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.342 g/mol  logS: -3.55394  SlogP: 3.26332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195129  Sterimol/B1: 2.63527  Sterimol/B2: 4.17309  Sterimol/B3: 5.49854
  Sterimol/B4: 7.10547  Sterimol/L: 14.5058 
 
 Surface and Volume Properties
  Accessible surface: 534.116  Positive charged surface: 322.623  Negative charged surface: 211.493  Volume: 289.75
  Hydrophobic surface: 442.791  Hydrophilic surface: 91.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.