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PUBCHEM-ZINC05161609

 MMsINC code: MMs03217053
Type: Ionized
Formula: C8H13N2O2+
SMILES:   Oc1cc(CC[NH3+])c(N)cc1O
InChI:   InChI=1/C8H12N2O2/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,11-12H,1-2,9-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.204 g/mol  logS: -0.08386  SlogP: -0.53563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607668  Sterimol/B1: 2.50857  Sterimol/B2: 2.88199  Sterimol/B3: 3.13313
  Sterimol/B4: 5.80309  Sterimol/L: 11.5401 
 
 Surface and Volume Properties
  Accessible surface: 361.957  Positive charged surface: 277.253  Negative charged surface: 84.7033  Volume: 163.25
  Hydrophobic surface: 147.922  Hydrophilic surface: 214.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03217052
PUBCHEM-ZINC05161609