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PUBCHEM-ZINC00730084

 MMsINC code: MMs02733830
Type: Tautomer
Formula: C19H18N4O3
SMILES:   O(C)c1ccc(cc1)-c1n[nH]c(C(=O)N\N=C/c2ccc(O)cc2)c1C
InChI:   InChI=1/C19H18N4O3/c1-12-17(14-5-9-16(26-2)10-6-14)21-22-18(12)19(25)23-20-11-13-3-7-15(24)8-4-13/h3-11,24H,1-2H3,(H,21,22)(H,23,25)/b20-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -4.37119  SlogP: 2.86322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013161  Sterimol/B1: 2.14793  Sterimol/B2: 2.43612  Sterimol/B3: 3.39871
  Sterimol/B4: 7.28978  Sterimol/L: 19.9232 
 
 Surface and Volume Properties
  Accessible surface: 609.611  Positive charged surface: 379.354  Negative charged surface: 230.256  Volume: 327.75
  Hydrophobic surface: 419.321  Hydrophilic surface: 190.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:


MMs02733829
PUBCHEM-ZINC00730084