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MAYBRIDGE-ZINC00081946

 MMsINC code: MMs02128990
Type: Neutral
Formula: C15H9N3O2
SMILES:   O=C1N(C(=O)c2c3c1cccc3ccc2)c1[nH]ncc1
InChI:   InChI=1/C15H9N3O2/c19-14-10-5-1-3-9-4-2-6-11(13(9)10)15(20)18(14)12-7-8-16-17-12/h1-8H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.256 g/mol  logS: -4.38377  SlogP: 2.3635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493956  Sterimol/B1: 2.44017  Sterimol/B2: 3.42066  Sterimol/B3: 3.51268
  Sterimol/B4: 7.24004  Sterimol/L: 13.4078 
 
 Surface and Volume Properties
  Accessible surface: 448.767  Positive charged surface: 249.364  Negative charged surface: 188.259  Volume: 233.625
  Hydrophobic surface: 325.047  Hydrophilic surface: 123.72
 
 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.