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IBS-ZINC05209719

 MMsINC code: MMs01931288
Type: Ionized
Formula: C13H14N3O3+
SMILES:   O1c2cc(ccc2OC1)C(=O)NCCc1[nH+]c[nH]c1
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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.273 g/mol  logS: -2.04823  SlogP: 0.52997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198193  Sterimol/B1: 2.52064  Sterimol/B2: 2.81356  Sterimol/B3: 3.23146
  Sterimol/B4: 5.03534  Sterimol/L: 17.0952 
 
 Surface and Volume Properties
  Accessible surface: 494.033  Positive charged surface: 385.052  Negative charged surface: 108.981  Volume: 240.25
  Hydrophobic surface: 285.174  Hydrophilic surface: 208.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs01931287
IBS-ZINC05209719