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IFLAB-ZINC00302357

 MMsINC code: MMs01978157
Type: Neutral
Formula: C16H14N2O2
SMILES:   Oc1c(ccc(O)c1C)-c1n[nH]cc1-c1ccccc1
InChI:   InChI=1/C16H14N2O2/c1-10-14(19)8-7-12(16(10)20)15-13(9-17-18-15)11-5-3-2-4-6-11/h2-9,19-20H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -4.07905  SlogP: 3.46332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135708  Sterimol/B1: 3.00317  Sterimol/B2: 4.14121  Sterimol/B3: 4.79531
  Sterimol/B4: 5.80956  Sterimol/L: 12.8798 
 
 Surface and Volume Properties
  Accessible surface: 478.595  Positive charged surface: 293.194  Negative charged surface: 185.401  Volume: 258
  Hydrophobic surface: 322.241  Hydrophilic surface: 156.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.