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ASINEX-ZINC04725940

 MMsINC code: MMs00366429
Type: Neutral
Formula: C22H16N4O4
SMILES:   o1c(ccc1\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C)-c1cc([N+](=O)[O-])
ccc1OC
InChI:   InChI=1/C22H16N4O4/c1-13-3-6-18-19(9-13)25-22(24-18)14(12-23)10-16-5-8-21(30-16)17-11-15(26(27)28)4-7-20(17)29-2/h3-11H,1-2H3,(H,24,25)/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.394 g/mol  logS: -7.73192  SlogP: 5.1123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352728  Sterimol/B1: 3.49246  Sterimol/B2: 3.99659  Sterimol/B3: 4.34872
  Sterimol/B4: 5.62242  Sterimol/L: 20.9976 
 
 Surface and Volume Properties
  Accessible surface: 671.351  Positive charged surface: 366.693  Negative charged surface: 304.658  Volume: 366.375
  Hydrophobic surface: 499.996  Hydrophilic surface: 171.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.