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PUBCHEM-ZINC05444053

 MMsINC code: MMs03270577
Type: Neutral
Formula: C22H17N3O3
SMILES:   Oc1cc2c(cc1C(=O)N=Nc1c3c(n(CC=C)c1O)cccc3)cccc2
InChI:   InChI=1/C22H17N3O3/c1-2-11-25-18-10-6-5-9-16(18)20(22(25)28)23-24-21(27)17-12-14-7-3-4-8-15(14)13-19(17)26/h2-10,12-13,26,28H,1,11H2/b24-23+

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Potential Energy
Epot(MMFF94)=115.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.396 g/mol  logS: -5.75441  SlogP: 5.5822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150235  Sterimol/B1: 2.097  Sterimol/B2: 2.43242  Sterimol/B3: 3.63985
  Sterimol/B4: 9.4123  Sterimol/L: 17.8922 
 
 Surface and Volume Properties
  Accessible surface: 634.537  Positive charged surface: 337.222  Negative charged surface: 282.24  Volume: 350.875
  Hydrophobic surface: 474.56  Hydrophilic surface: 159.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.