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NCID-ZINC01758873

 MMsINC code: MMs02366192
Type: Neutral
Formula: C17H14N2O
SMILES:   o1c(ccc1-c1ccccc1)-c1cc(ccc1)C(N)=N
InChI:   InChI=1/C17H14N2O/c18-17(19)14-8-4-7-13(11-14)16-10-9-15(20-16)12-5-2-1-3-6-12/h1-11H,(H3,18,19)

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Potential Energy
Epot(MMFF94)=59.4102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.312 g/mol  logS: -6.22677  SlogP: 3.89767  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.19445e-07  Sterimol/B1: 2.1017  Sterimol/B2: 2.10185  Sterimol/B3: 2.93361
  Sterimol/B4: 6.67646  Sterimol/L: 15.5296 
 
 Surface and Volume Properties
  Accessible surface: 503.12  Positive charged surface: 269.489  Negative charged surface: 233.631  Volume: 262
  Hydrophobic surface: 389.309  Hydrophilic surface: 113.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02366193
NCID-ZINC01758873