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PUBCHEM-ZINC05400566

 MMsINC code: MMs03258049
Type: Neutral
Formula: C19H18N4O5
SMILES:   O(C)c1cc(ccc1OC)-c1n[nH]c(c1)C(=O)N\N=C\c1ccc(O)cc1O
InChI:   InChI=1/C19H18N4O5/c1-27-17-6-4-11(7-18(17)28-2)14-9-15(22-21-14)19(26)23-20-10-12-3-5-13(24)8-16(12)25/h3-10,24-25H,1-2H3,(H,21,22)(H,23,26)/b20-10+

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Potential Energy
Epot(MMFF94)=122.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.376 g/mol  logS: -3.89915  SlogP: 2.269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00308354  Sterimol/B1: 1.99426  Sterimol/B2: 2.39646  Sterimol/B3: 2.55938
  Sterimol/B4: 7.53241  Sterimol/L: 22.3935 
 
 Surface and Volume Properties
  Accessible surface: 674.182  Positive charged surface: 457.845  Negative charged surface: 216.337  Volume: 345.875
  Hydrophobic surface: 430.685  Hydrophilic surface: 243.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.