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IBS-ZINC06720035

 MMsINC code: MMs01967233
Type: Neutral
Formula: C19H18N4O5
SMILES:   O(C(=O)C)c1c(OC)cc(cc1OC)\C=N\NC(=O)c1cc2[nH]cnc2cc1
InChI:   InChI=1/C19H18N4O5/c1-11(24)28-18-16(26-2)6-12(7-17(18)27-3)9-22-23-19(25)13-4-5-14-15(8-13)21-10-20-14/h4-10H,1-3H3,(H,20,21)(H,23,25)/b22-9+

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Potential Energy
Epot(MMFF94)=123.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.376 g/mol  logS: -4.41213  SlogP: 2.2693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102428  Sterimol/B1: 2.80938  Sterimol/B2: 3.48578  Sterimol/B3: 4.71413
  Sterimol/B4: 6.79862  Sterimol/L: 21.2809 
 
 Surface and Volume Properties
  Accessible surface: 676.596  Positive charged surface: 471.011  Negative charged surface: 205.586  Volume: 344.625
  Hydrophobic surface: 498.098  Hydrophilic surface: 178.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.