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ASINEX-ZINC00802656

 MMsINC code: MMs00170904
Type: Neutral
Formula: C20H18N4O5
SMILES:   O1C(NC(=O)c2cnn(c2N)-c2ccccc2)c2c(c(OC)c(OC)cc2)C1=O
InChI:   InChI=1/C20H18N4O5/c1-27-14-9-8-12-15(16(14)28-2)20(26)29-19(12)23-18(25)13-10-22-24(17(13)21)11-6-4-3-5-7-11/h3-10,19H,21H2,1-2H3,(H,23,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=115.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.387 g/mol  logS: -3.99702  SlogP: 2.1662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325159  Sterimol/B1: 2.14129  Sterimol/B2: 3.00647  Sterimol/B3: 3.79921
  Sterimol/B4: 7.73664  Sterimol/L: 19.875 
 
 Surface and Volume Properties
  Accessible surface: 653.261  Positive charged surface: 417.345  Negative charged surface: 235.916  Volume: 352.875
  Hydrophobic surface: 487.886  Hydrophilic surface: 165.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.