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ASINEX-ZINC02055562

 MMsINC code: MMs00261411
Type: Neutral
Formula: C25H15N3O
SMILES:   o1c(c(-c2ccccc2)c(C#N)c1\N=C\c1ccc(cc1)C#N)-c1ccccc1
InChI:   InChI=1/C25H15N3O/c26-15-18-11-13-19(14-12-18)17-28-25-22(16-27)23(20-7-3-1-4-8-20)24(29-25)21-9-5-2-6-10-21/h1-14,17H/b28-17+

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Potential Energy
Epot(MMFF94)=88.4274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.415 g/mol  logS: -8.74295  SlogP: 6.10757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359591  Sterimol/B1: 3.33301  Sterimol/B2: 3.35698  Sterimol/B3: 3.49688
  Sterimol/B4: 8.7614  Sterimol/L: 19.3775 
 
 Surface and Volume Properties
  Accessible surface: 672.199  Positive charged surface: 366.398  Negative charged surface: 305.801  Volume: 372.625
  Hydrophobic surface: 491.973  Hydrophilic surface: 180.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.