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ASINEX-ZINC00113998

 MMsINC code: MMs00076963
Type: Neutral
Formula: C15H9N3O
SMILES:   O\N=C/1\c2c(-c3nc4c(nc\13)cccc4)cccc2
InChI:   InChI=1/C15H9N3O/c19-18-14-10-6-2-1-5-9(10)13-15(14)17-12-8-4-3-7-11(12)16-13/h1-8,19H/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.257 g/mol  logS: -3.47471  SlogP: 2.8368  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.36706e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09935  Sterimol/B3: 2.52767
  Sterimol/B4: 7.82851  Sterimol/L: 14.1714 
 
 Surface and Volume Properties
  Accessible surface: 458.482  Positive charged surface: 252.168  Negative charged surface: 200.499  Volume: 231
  Hydrophobic surface: 324.15  Hydrophilic surface: 134.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00076964
ASINEX-ZINC00113998