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OTAVA-ZINC02890584

 MMsINC code: MMs02581698
Type: Tautomer
Formula: C18H19N3O5
SMILES:   O(C(=O)c1[nH]c(C)c(/C(/O)=C\C(=O)C(=O)NCc2cccnc2)c1C)C
InChI:   InChI=1/C18H19N3O5/c1-10-15(11(2)21-16(10)18(25)26-3)13(22)7-14(23)17(24)20-9-12-5-4-6-19-8-12/h4-8,21-22H,9H2,1-3H3,(H,20,24)/b13-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.366 g/mol  logS: -2.00375  SlogP: 1.86394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126926  Sterimol/B1: 2.0991  Sterimol/B2: 4.9562  Sterimol/B3: 6.96667
  Sterimol/B4: 7.06468  Sterimol/L: 15.8823 
 
 Surface and Volume Properties
  Accessible surface: 626.868  Positive charged surface: 438.533  Negative charged surface: 188.335  Volume: 333.625
  Hydrophobic surface: 438.881  Hydrophilic surface: 187.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02581694
OTAVA-ZINC02890584