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ASINEX-ZINC00265048

 MMsINC code: MMs00102753
Type: Neutral
Formula: C16H14N2O
SMILES:   Oc1ccccc1-c1n[nH]c(c1)-c1ccccc1C
InChI:   InChI=1/C16H14N2O/c1-11-6-2-3-7-12(11)14-10-15(18-17-14)13-8-4-5-9-16(13)19/h2-10,19H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.301 g/mol  logS: -4.72325  SlogP: 3.75772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409433  Sterimol/B1: 2.21912  Sterimol/B2: 2.25392  Sterimol/B3: 3.84354
  Sterimol/B4: 6.31626  Sterimol/L: 15.3312 
 
 Surface and Volume Properties
  Accessible surface: 482.07  Positive charged surface: 275.508  Negative charged surface: 206.562  Volume: 250
  Hydrophobic surface: 395.312  Hydrophilic surface: 86.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.