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IBS-ZINC05209719

 MMsINC code: MMs01931287
Type: Neutral
Formula: C13H13N3O3
SMILES:   O1c2cc(ccc2OC1)C(=O)NCCc1[nH]cnc1
InChI:   InChI=1/C13H13N3O3/c17-13(15-4-3-10-6-14-7-16-10)9-1-2-11-12(5-9)19-8-18-11/h1-2,5-7H,3-4,8H2,(H,14,16)(H,15,17)

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Potential Energy
Epot(MMFF94)=47.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -2.07262  SlogP: 1.11087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314796  Sterimol/B1: 3.01522  Sterimol/B2: 3.09306  Sterimol/B3: 3.79341
  Sterimol/B4: 4.81926  Sterimol/L: 17.511 
 
 Surface and Volume Properties
  Accessible surface: 487.943  Positive charged surface: 354.748  Negative charged surface: 133.195  Volume: 237.875
  Hydrophobic surface: 342.459  Hydrophilic surface: 145.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs01931288
IBS-ZINC05209719