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ENAMINE-ZINC03244301

 MMsINC code: MMs01326631
Type: Neutral
Formula: C20H16N4O2
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=C(\C(=O)N)/C#N)-c1ccccc1
InChI:   InChI=1/C20H16N4O2/c1-26-18-9-7-14(8-10-18)19-16(11-15(12-21)20(22)25)13-24(23-19)17-5-3-2-4-6-17/h2-11,13H,1H3,(H2,22,25)/b15-11+

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Potential Energy
Epot(MMFF94)=100.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.374 g/mol  logS: -5.12925  SlogP: 2.94018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0194756  Sterimol/B1: 2.53573  Sterimol/B2: 3.30462  Sterimol/B3: 4.14074
  Sterimol/B4: 9.09138  Sterimol/L: 17.3914 
 
 Surface and Volume Properties
  Accessible surface: 603.117  Positive charged surface: 337.567  Negative charged surface: 265.55  Volume: 327.5
  Hydrophobic surface: 414.226  Hydrophilic surface: 188.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.