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IFLAB-ZINC02456185

 MMsINC code: MMs01989488
Type: Ionized
Formula: C8H9N2O2-
SMILES:   O=C([O-])c1nccc(N(C)C)c1
InChI:   InChI=1/C8H10N2O2/c1-10(2)6-3-4-9-7(5-6)8(11)12/h3-5H,1-2H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.172 g/mol  logS: -0.43692  SlogP: -0.4889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288229  Sterimol/B1: 2.37881  Sterimol/B2: 2.38104  Sterimol/B3: 4.01943
  Sterimol/B4: 4.69807  Sterimol/L: 11.4918 
 
 Surface and Volume Properties
  Accessible surface: 352.444  Positive charged surface: 245.269  Negative charged surface: 107.175  Volume: 156.75
  Hydrophobic surface: 243.862  Hydrophilic surface: 108.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs01989487
IFLAB-ZINC02456185