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PUBCHEM-ZINC05134222

 MMsINC code: MMs03209168
Type: Ionized
Formula: C7H11N2O2+
SMILES:   o1nc(O)c2CC[NH2+]CCc12
InChI:   InChI=1/C7H10N2O2/c10-7-5-1-3-8-4-2-6(5)11-9-7/h8H,1-4H2,(H,9,10)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.13989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.177 g/mol  logS: -0.09491  SlogP: -0.95786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131345  Sterimol/B1: 2.55713  Sterimol/B2: 2.63336  Sterimol/B3: 3.45016
  Sterimol/B4: 5.57999  Sterimol/L: 9.87426 
 
 Surface and Volume Properties
  Accessible surface: 325.402  Positive charged surface: 249.686  Negative charged surface: 75.7157  Volume: 143.625
  Hydrophobic surface: 181.858  Hydrophilic surface: 143.544
 
 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:


MMs03209167
PUBCHEM-ZINC05134222