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PUBCHEM-ZINC04464503

 MMsINC code: MMs03122835
Type: Neutral
Formula: C26H20N6O3
SMILES:   O=C1NN=C(c2c1cccc2)C(NC(=O)c1ccccc1)C(=O)N\N=C/c1c2c([nH]c1)
cccc2
InChI:   InChI=1/C26H20N6O3/c33-24(16-8-2-1-3-9-16)29-23(22-19-11-4-5-12-20(19)25(34)32-30-22)26(35)31-28-15-17-14-27-21-13-7-6-10-18(17)21/h1-15,23,27H,(H,29,33)(H,31,35)(H,32,34)/b28-15-/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.485 g/mol  logS: -6.60153  SlogP: 2.5643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701541  Sterimol/B1: 3.65436  Sterimol/B2: 4.26812  Sterimol/B3: 4.79138
  Sterimol/B4: 6.91266  Sterimol/L: 20.2026 
 
 Surface and Volume Properties
  Accessible surface: 701.333  Positive charged surface: 366.482  Negative charged surface: 328.912  Volume: 424
  Hydrophobic surface: 486.529  Hydrophilic surface: 214.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.