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PUBCHEM-ZINC03130256

 MMsINC code: MMs02998372
Type: Neutral
Formula: C9H13N2O2+
SMILES:   O(CC)c1ccc[n+](c1)CC(=O)N
InChI:   InChI=1/C9H12N2O2/c1-2-13-8-4-3-5-11(6-8)7-9(10)12/h3-6H,2,7H2,1H3,(H-,10,12)/p+1

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Potential Energy
Epot(MMFF94)=50.5123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.215 g/mol  logS: -0.65251  SlogP: 0.1245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532282  Sterimol/B1: 2.27034  Sterimol/B2: 2.93533  Sterimol/B3: 3.31546
  Sterimol/B4: 5.9761  Sterimol/L: 13.3431 
 
 Surface and Volume Properties
  Accessible surface: 398.821  Positive charged surface: 299.068  Negative charged surface: 99.7534  Volume: 180.125
  Hydrophobic surface: 232.419  Hydrophilic surface: 166.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.