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NCID-ZINC01697057

 MMsINC code: MMs02327728
Type: Neutral
Formula: C18H14N2O2
SMILES:   OC(=O)c1cc(nc2c1c1c3c([nH]c1cc2C)cccc3)C
InChI:   InChI=1/C18H14N2O2/c1-9-7-14-15(11-5-3-4-6-13(11)20-14)16-12(18(21)22)8-10(2)19-17(9)16/h3-8,20H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.322 g/mol  logS: -4.55326  SlogP: 4.18434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457798  Sterimol/B1: 2.3543  Sterimol/B2: 2.84239  Sterimol/B3: 3.31706
  Sterimol/B4: 8.52205  Sterimol/L: 14.1031 
 
 Surface and Volume Properties
  Accessible surface: 499.319  Positive charged surface: 296.525  Negative charged surface: 192.553  Volume: 272
  Hydrophobic surface: 397.156  Hydrophilic surface: 102.163
 
 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


MMs02327729
NCID-ZINC01697057