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ASINEX-ZINC00846337

 MMsINC code: MMs00190226
Type: Neutral
Formula: C21H16N4O5
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1cc(OC)c(O)cc1)-c1cc2OCOc2cc1
InChI:   InChI=1/C21H16N4O5/c1-27-15-6-10(2-4-13(15)26)17-12(8-22)20(23)30-21-18(17)19(24-25-21)11-3-5-14-16(7-11)29-9-28-14/h2-7,17,26H,9,23H2,1H3,(H,24,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=114.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.382 g/mol  logS: -5.07346  SlogP: 2.73778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214806  Sterimol/B1: 2.83941  Sterimol/B2: 3.35444  Sterimol/B3: 5.87025
  Sterimol/B4: 8.60095  Sterimol/L: 15.4069 
 
 Surface and Volume Properties
  Accessible surface: 598.881  Positive charged surface: 379.868  Negative charged surface: 219.013  Volume: 352
  Hydrophobic surface: 306.871  Hydrophilic surface: 292.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.