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ASINEX-ZINC04322240

 MMsINC code: MMs00325917
Type: Neutral
Formula: C21H16N4O2
SMILES:   Oc1ccccc1\C=N\NC1=Nc2c(cccc2)C(=O)N1c1ccccc1
InChI:   InChI=1/C21H16N4O2/c26-19-13-7-4-8-15(19)14-22-24-21-23-18-12-6-5-11-17(18)20(27)25(21)16-9-2-1-3-10-16/h1-14,26H,(H,23,24)/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.385 g/mol  logS: -5.39573  SlogP: 3.6638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438078  Sterimol/B1: 2.56082  Sterimol/B2: 3.61316  Sterimol/B3: 3.64197
  Sterimol/B4: 11.6618  Sterimol/L: 15.5432 
 
 Surface and Volume Properties
  Accessible surface: 612.895  Positive charged surface: 356.943  Negative charged surface: 255.952  Volume: 338
  Hydrophobic surface: 514.622  Hydrophilic surface: 98.273
 
 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: no related molecules available.