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PUBCHEM-ZINC05646999

 MMsINC code: MMs03333904
Type: Neutral
Formula: C24H16N4O3
SMILES:   Oc1ccc(cc1)\C=C\1/N=C(N(NC2=C3C(=NC2=O)C=CC=C3)C/1=O)c1ccccc
1
InChI:   InChI=1/C24H16N4O3/c29-17-12-10-15(11-13-17)14-20-24(31)28(22(25-20)16-6-2-1-3-7-16)27-21-18-8-4-5-9-19(18)26-23(21)30/h1-14,29H,(H,26,27,30)/b20-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.954 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: 0.16652  Sterimol/B1: 3.00411  Sterimol/B2: 4.20848  Sterimol/B3: 5.10715
  Sterimol/B4: 9.38876  Sterimol/L: 16.7248 
 
 Surface and Volume Properties
  Accessible surface: 647.063  Positive charged surface: 340.742  Negative charged surface: 306.321  Volume: 371.375
  Hydrophobic surface: 472.819  Hydrophilic surface: 174.244
 
 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.