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AURORAFEINCHEMIE-ZINC02568348

 MMsINC code: MMs00454907
Type: Ionized
Formula: C9H13N2O2+
SMILES:   O=[N+]([O-])c1ccc(cc1)CC[NH2+]C
InChI:   InChI=1/C9H12N2O2/c1-10-7-6-8-2-4-9(5-3-8)11(12)13/h2-5,10H,6-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.215 g/mol  logS: -1.95269  SlogP: 0.33047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649874  Sterimol/B1: 2.09558  Sterimol/B2: 3.64808  Sterimol/B3: 3.66155
  Sterimol/B4: 3.91786  Sterimol/L: 13.8081 
 
 Surface and Volume Properties
  Accessible surface: 395.438  Positive charged surface: 254.547  Negative charged surface: 140.892  Volume: 180.75
  Hydrophobic surface: 250.905  Hydrophilic surface: 144.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00454906
AURORAFEINCHEMIE-ZINC02568348