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CHEMBRIDGE-ZINC01183559

 MMsINC code: MMs00682901
Type: Neutral
Formula: C20H14N4O3
SMILES:   O=C\1N(c2ccccc2)C(=O)NC(=O)/C/1=C\c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C20H14N4O3/c25-18-17(11-14-12-21-23(13-14)15-7-3-1-4-8-15)19(26)24(20(27)22-18)16-9-5-2-6-10-16/h1-13H,(H,22,25,27)/b17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.357 g/mol  logS: -4.68288  SlogP: 2.5387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329089  Sterimol/B1: 3.05929  Sterimol/B2: 3.51399  Sterimol/B3: 3.7322
  Sterimol/B4: 4.5114  Sterimol/L: 19.9551 
 
 Surface and Volume Properties
  Accessible surface: 595.979  Positive charged surface: 313.605  Negative charged surface: 282.373  Volume: 326
  Hydrophobic surface: 442.802  Hydrophilic surface: 153.177
 
 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: no related molecules available.