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PUBCHEM-ZINC06133211

 MMsINC code: MMs03553516
Type: Neutral
Formula: C24H20N4O3
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)C=1NNC(C=1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H20N4O3/c29-22(27-25-16-17-11-13-18(14-12-17)23(30)31)21-15-24(28-26-21,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16,26,28H,(H,27,29)(H,30,31)/b25-16+

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Potential Energy
Epot(MMFF94)=161.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.449 g/mol  logS: -5.27832  SlogP: 3.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762773  Sterimol/B1: 2.36534  Sterimol/B2: 3.54954  Sterimol/B3: 4.68158
  Sterimol/B4: 9.38828  Sterimol/L: 19.5079 
 
 Surface and Volume Properties
  Accessible surface: 705.531  Positive charged surface: 398.554  Negative charged surface: 306.977  Volume: 390.125
  Hydrophobic surface: 492.158  Hydrophilic surface: 213.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03553517
PUBCHEM-ZINC06133211