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ENAMINE-ZINC04485146

 MMsINC code: MMs01541332
Type: Neutral
Formula: C16H14N2O2
SMILES:   O(C(=O)c1nc2n(c1)C=CC=C2)Cc1ccc(cc1)C
InChI:   InChI=1/C16H14N2O2/c1-12-5-7-13(8-6-12)11-20-16(19)14-10-18-9-3-2-4-15(18)17-14/h2-10H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -3.39219  SlogP: 3.31242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414543  Sterimol/B1: 2.93218  Sterimol/B2: 3.61748  Sterimol/B3: 3.61825
  Sterimol/B4: 6.19574  Sterimol/L: 17.3901 
 
 Surface and Volume Properties
  Accessible surface: 527.67  Positive charged surface: 293.465  Negative charged surface: 234.205  Volume: 264
  Hydrophobic surface: 446.484  Hydrophilic surface: 81.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.