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ENAMINE-ZINC03272942

 MMsINC code: MMs01343655
Type: Neutral
Formula: C19H17N3O2
SMILES:   O(C)c1cc(ccc1OC)-c1nn(cc1CC#N)-c1ccccc1
InChI:   InChI=1/C19H17N3O2/c1-23-17-9-8-14(12-18(17)24-2)19-15(10-11-20)13-22(21-19)16-6-4-3-5-7-16/h3-9,12-13H,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=106.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -4.44713  SlogP: 3.62255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366729  Sterimol/B1: 2.47044  Sterimol/B2: 3.89957  Sterimol/B3: 5.98739
  Sterimol/B4: 6.40327  Sterimol/L: 17.3757 
 
 Surface and Volume Properties
  Accessible surface: 587.688  Positive charged surface: 373.241  Negative charged surface: 214.447  Volume: 313.125
  Hydrophobic surface: 463.283  Hydrophilic surface: 124.405
 
 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.