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PUBCHEM-ZINC05647005

 MMsINC code: MMs03333911
Type: Neutral
Formula: C24H16N4O3
SMILES:   Oc1ccccc1\C=C\1/N=C(N(NC2=C3C(=NC2=O)C=CC=C3)C/1=O)c1ccccc1
InChI:   InChI=1/C24H16N4O3/c29-20-13-7-4-10-16(20)14-19-24(31)28(22(25-19)15-8-2-1-3-9-15)27-21-17-11-5-6-12-18(17)26-23(21)30/h1-14,29H,(H,26,27,30)/b19-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.417 g/mol  logS: -6.43426  SlogP: 2.888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18698  Sterimol/B1: 3.04591  Sterimol/B2: 4.03527  Sterimol/B3: 5.06431
  Sterimol/B4: 9.42588  Sterimol/L: 15.8688 
 
 Surface and Volume Properties
  Accessible surface: 638.862  Positive charged surface: 336.415  Negative charged surface: 302.447  Volume: 371.25
  Hydrophobic surface: 471.333  Hydrophilic surface: 167.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.