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CHEMDIV-ZINC06824019

 MMsINC code: MMs01044785
Type: Neutral
Formula: C16H12N2O2
SMILES:   o1c(nnc1-c1ccccc1)-c1ccc(cc1)C(=O)C
InChI:   InChI=1/C16H12N2O2/c1-11(19)12-7-9-14(10-8-12)16-18-17-15(20-16)13-5-3-2-4-6-13/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=73.5236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.284 g/mol  logS: -6.34984  SlogP: 3.6062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00255797  Sterimol/B1: 2.10264  Sterimol/B2: 2.51229  Sterimol/B3: 2.94459
  Sterimol/B4: 5.72396  Sterimol/L: 17.0859 
 
 Surface and Volume Properties
  Accessible surface: 499.828  Positive charged surface: 252.194  Negative charged surface: 247.634  Volume: 254.25
  Hydrophobic surface: 397.666  Hydrophilic surface: 102.162
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.