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ENAMINE-ZINC00507368

 MMsINC code: MMs01232000
Type: Neutral
Formula: C19H12N2O2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1nc2c(cc1)cccc2
InChI:   InChI=1/C19H12N2O2/c22-19(23)14-11-18(21-16-8-4-2-6-13(14)16)17-10-9-12-5-1-3-7-15(12)20-17/h1-11H,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.317 g/mol  logS: -4.89534  SlogP: 4.1482  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.1958e-05  Sterimol/B1: 2.10552  Sterimol/B2: 2.10599  Sterimol/B3: 4.70336
  Sterimol/B4: 5.97388  Sterimol/L: 16.3801 
 
 Surface and Volume Properties
  Accessible surface: 526.631  Positive charged surface: 274.368  Negative charged surface: 241.192  Volume: 281.375
  Hydrophobic surface: 401.416  Hydrophilic surface: 125.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01232001
ENAMINE-ZINC00507368