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IBS-ZINC01816011

 MMsINC code: MMs01776744
Type: Neutral
Formula: C19H18N4O4
SMILES:   O(C)c1cc(ccc1O)\C=N\NC(=O)c1[nH]nc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H18N4O4/c1-26-14-6-4-13(5-7-14)15-10-16(22-21-15)19(25)23-20-11-12-3-8-17(24)18(9-12)27-2/h3-11,24H,1-2H3,(H,21,22)(H,23,25)/b20-11+

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Potential Energy
Epot(MMFF94)=112.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.377 g/mol  logS: -4.2611  SlogP: 2.5634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00221359  Sterimol/B1: 2.36354  Sterimol/B2: 2.39218  Sterimol/B3: 3.81241
  Sterimol/B4: 5.28377  Sterimol/L: 22.8514 
 
 Surface and Volume Properties
  Accessible surface: 665.841  Positive charged surface: 436.972  Negative charged surface: 228.869  Volume: 340.625
  Hydrophobic surface: 451.791  Hydrophilic surface: 214.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.