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ASINEX-ZINC00028173

 MMsINC code: MMs00059527
Type: Neutral
Formula: C15H14N2O2
SMILES:   Oc1cc(ccc1)C(=O)N\N=C\c1ccc(cc1)C
InChI:   InChI=1/C15H14N2O2/c1-11-5-7-12(8-6-11)10-16-17-15(19)13-3-2-4-14(18)9-13/h2-10,18H,1H3,(H,17,19)/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.289 g/mol  logS: -3.65012  SlogP: 2.46452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00307357  Sterimol/B1: 2.13476  Sterimol/B2: 2.51154  Sterimol/B3: 3.10597
  Sterimol/B4: 4.65751  Sterimol/L: 17.4683 
 
 Surface and Volume Properties
  Accessible surface: 514.771  Positive charged surface: 292.397  Negative charged surface: 222.374  Volume: 250
  Hydrophobic surface: 386.51  Hydrophilic surface: 128.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.