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PUBCHEM-ZINC04235055

 MMsINC code: MMs03105441
Type: Ionized
Formula: C13H18N3O3+
SMILES:   O(C)c1cc(cc(OC)c1)C1=NNC(=O)C1CC[NH3+]
InChI:   InChI=1/C13H17N3O3/c1-18-9-5-8(6-10(7-9)19-2)12-11(3-4-14)13(17)16-15-12/h5-7,11H,3-4,14H2,1-2H3,(H,16,17)/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -1.94387  SlogP: -0.2141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901688  Sterimol/B1: 2.4759  Sterimol/B2: 3.70305  Sterimol/B3: 4.20393
  Sterimol/B4: 6.91631  Sterimol/L: 13.4636 
 
 Surface and Volume Properties
  Accessible surface: 513.699  Positive charged surface: 405.626  Negative charged surface: 108.073  Volume: 254.75
  Hydrophobic surface: 312.43  Hydrophilic surface: 201.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03105438
PUBCHEM-ZINC04235055