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IFLAB-ZINC02456131

 MMsINC code: MMs01989460
Type: Ionized
Formula: C8H9N2O2-
SMILES:   O=C([O-])c1cc(N(C)C)cnc1
InChI:   InChI=1/C8H10N2O2/c1-10(2)7-3-6(8(11)12)4-9-5-7/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)=39.7738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.172 g/mol  logS: -0.284  SlogP: -0.4889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266846  Sterimol/B1: 2.37945  Sterimol/B2: 2.37984  Sterimol/B3: 2.46096
  Sterimol/B4: 5.64843  Sterimol/L: 11.4575 
 
 Surface and Volume Properties
  Accessible surface: 347.405  Positive charged surface: 247.782  Negative charged surface: 99.6232  Volume: 156.125
  Hydrophobic surface: 239.75  Hydrophilic surface: 107.655
 
 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:


MMs01989459
IFLAB-ZINC02456131