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AURORAFEINCHEMIE-ZINC05025517

 MMsINC code: MMs00472046
Type: Ionized
Formula: C14H18N3O2+
SMILES:   O1c2c(C=C(\C=N\NC(=O)C([NH3+])C)C1C)cccc2
InChI:   InChI=1/C14H17N3O2/c1-9(15)14(18)17-16-8-12-7-11-5-3-4-6-13(11)19-10(12)2/h3-10H,15H2,1-2H3,(H,17,18)/p+1/b16-8+/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -2.80627  SlogP: 0.5833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376293  Sterimol/B1: 2.29261  Sterimol/B2: 2.35442  Sterimol/B3: 4.40056
  Sterimol/B4: 7.34505  Sterimol/L: 16.5372 
 
 Surface and Volume Properties
  Accessible surface: 525.198  Positive charged surface: 354.325  Negative charged surface: 170.873  Volume: 259.625
  Hydrophobic surface: 338.77  Hydrophilic surface: 186.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00472045
AURORAFEINCHEMIE-ZINC05025517