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CHEMBRIDGE-ZINC01803125

MMsINC code: MMs00698305

Type: Neutral
Formula: C20H16N4O2
SMILES:   O=C(Nc1cccnc1)c1ccc(cc1)\C=C\C(=O)Nc1cccnc1
InChI:   InChI=1/C20H16N4O2/c25-19(23-17-3-1-11-21-13-17)10-7-15-5-8-16(9-6-15)20(26)24-18-4-2-12-22-14-18/h1-14H,(H,23,25)(H,24,26)/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.374 g/mol  logS: -3.3144  SlogP: 3.3808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0095198  Sterimol/B1: 2.2932  Sterimol/B2: 3.47477  Sterimol/B3: 4.29811
  Sterimol/B4: 4.34495  Sterimol/L: 22.5946 
 
 Surface and Volume Properties
  Accessible surface: 625.292  Positive charged surface: 398.889  Negative charged surface: 226.403  Volume: 328.875
  Hydrophobic surface: 507.221  Hydrophilic surface: 118.071
 
 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.