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PUBCHEM-ZINC00985168

 MMsINC code: MMs02749771
Type: Neutral
Formula: C20H18N4O5
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1occc1)-c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C20H18N4O5/c1-25-13-7-10(8-14(26-2)18(13)27-3)17-16-15(12-5-4-6-28-12)11(9-21)19(22)29-20(16)24-23-17/h4-8,15H,22H2,1-3H3,(H,23,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=113.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.387 g/mol  logS: -5.33264  SlogP: 2.91368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212871  Sterimol/B1: 2.15092  Sterimol/B2: 4.33437  Sterimol/B3: 5.16878
  Sterimol/B4: 8.81288  Sterimol/L: 15.3337 
 
 Surface and Volume Properties
  Accessible surface: 623.152  Positive charged surface: 418.583  Negative charged surface: 204.569  Volume: 353
  Hydrophobic surface: 416.847  Hydrophilic surface: 206.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.