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MAYBRIDGE-ZINC05177674

 MMsINC code: MMs02175433
Type: Ionized
Formula: C10H16N3O+
SMILES:   O1CCN(CC1)c1nccc(c1)C[NH3+]
InChI:   InChI=1/C10H15N3O/c11-8-9-1-2-12-10(7-9)13-3-5-14-6-4-13/h1-2,7H,3-6,8,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.258 g/mol  logS: -0.29742  SlogP: -0.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734865  Sterimol/B1: 2.62151  Sterimol/B2: 3.32774  Sterimol/B3: 3.83424
  Sterimol/B4: 5.66058  Sterimol/L: 12.1836 
 
 Surface and Volume Properties
  Accessible surface: 416.85  Positive charged surface: 370.055  Negative charged surface: 46.794  Volume: 198.625
  Hydrophobic surface: 298.53  Hydrophilic surface: 118.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02175432
MAYBRIDGE-ZINC05177674