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IBS-ZINC02121475

 MMsINC code: MMs01790320
Type: Ionized
Formula: C10H15N2O+
SMILES:   O=C1NC(=CC2=C1C[NH+](CC2)C)C
InChI:   InChI=1/C10H14N2O/c1-7-5-8-3-4-12(2)6-9(8)10(13)11-7/h5H,3-4,6H2,1-2H3,(H,11,13)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.243 g/mol  logS: -0.91994  SlogP: -0.765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049086  Sterimol/B1: 2.58933  Sterimol/B2: 2.99126  Sterimol/B3: 3.71844
  Sterimol/B4: 4.96861  Sterimol/L: 12.1096 
 
 Surface and Volume Properties
  Accessible surface: 386.092  Positive charged surface: 295.023  Negative charged surface: 91.069  Volume: 186
  Hydrophobic surface: 275.746  Hydrophilic surface: 110.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01790319
IBS-ZINC02121475