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CHEMBRIDGE-ZINC02454780

MMsINC code: MMs00709407

Type: Neutral
Formula: C20H14N4O2
SMILES:   O=C(Nc1c2ncccc2ccc1)C(=O)Nc1c2ncccc2ccc1
InChI:   InChI=1/C20H14N4O2/c25-19(23-15-9-1-5-13-7-3-11-21-17(13)15)20(26)24-16-10-2-6-14-8-4-12-22-18(14)16/h1-12H,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=135.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.358 g/mol  logS: -4.76048  SlogP: 3.3602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00472817  Sterimol/B1: 2.32837  Sterimol/B2: 2.56401  Sterimol/B3: 2.65861
  Sterimol/B4: 7.62205  Sterimol/L: 18.0683 
 
 Surface and Volume Properties
  Accessible surface: 589.799  Positive charged surface: 356.538  Negative charged surface: 221.815  Volume: 313.375
  Hydrophobic surface: 473.565  Hydrophilic surface: 116.234
 
 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.