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PUBCHEM-ZINC01102856

 MMsINC code: MMs02770563
Type: Neutral
Formula: C14H15N3O2
SMILES:   O1CCCC1CNC(=O)\C(=C\c1ccncc1)\C#N
InChI:   InChI=1/C14H15N3O2/c15-9-12(8-11-3-5-16-6-4-11)14(18)17-10-13-2-1-7-19-13/h3-6,8,13H,1-2,7,10H2,(H,17,18)/b12-8+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=61.2527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -1.86067  SlogP: 1.28378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247877  Sterimol/B1: 2.78428  Sterimol/B2: 3.17305  Sterimol/B3: 3.45366
  Sterimol/B4: 4.94889  Sterimol/L: 16.742 
 
 Surface and Volume Properties
  Accessible surface: 500.795  Positive charged surface: 354.632  Negative charged surface: 146.163  Volume: 251.25
  Hydrophobic surface: 379.965  Hydrophilic surface: 120.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.