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CHEMDIV-ZINC00947598

 MMsINC code: MMs00859822
Type: Neutral
Formula: C20H14N4O2
SMILES:   OC(=O)c1ccc(Nc2nc(nc3c2cccc3)-c2cccnc2)cc1
InChI:   InChI=1/C20H14N4O2/c25-20(26)13-7-9-15(10-8-13)22-19-16-5-1-2-6-17(16)23-18(24-19)14-4-3-11-21-12-14/h1-12H,(H,25,26)(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.358 g/mol  logS: -5.46292  SlogP: 4.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227728  Sterimol/B1: 2.52308  Sterimol/B2: 2.64371  Sterimol/B3: 2.96884
  Sterimol/B4: 10.8283  Sterimol/L: 15.5592 
 
 Surface and Volume Properties
  Accessible surface: 571.544  Positive charged surface: 331.133  Negative charged surface: 229.597  Volume: 316.25
  Hydrophobic surface: 416.966  Hydrophilic surface: 154.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00859823
CHEMDIV-ZINC00947598