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PUBCHEM-ZINC06091848

 MMsINC code: MMs03537916
Type: Ionized
Formula: C8H11N2O2+
SMILES:   Oc1cc(ccc1O)CC(=[NH2+])N
InChI:   InChI=1/C8H10N2O2/c9-8(10)4-5-1-2-6(11)7(12)3-5/h1-3,11-12H,4H2,(H3,9,10)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.188 g/mol  logS: -1.15094  SlogP: -1.24343  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122775  Sterimol/B1: 2.92078  Sterimol/B2: 2.97705  Sterimol/B3: 3.88533
  Sterimol/B4: 4.93614  Sterimol/L: 11.2999 
 
 Surface and Volume Properties
  Accessible surface: 359.535  Positive charged surface: 257.542  Negative charged surface: 101.992  Volume: 159
  Hydrophobic surface: 150.554  Hydrophilic surface: 208.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03537915
PUBCHEM-ZINC06091848