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IFLAB-ZINC02456131

 MMsINC code: MMs01989459
Type: Neutral
Formula: C8H10N2O2
SMILES:   OC(=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -0.02355  SlogP: 0.8458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219811  Sterimol/B1: 2.00391  Sterimol/B2: 2.51343  Sterimol/B3: 2.51517
  Sterimol/B4: 5.78385  Sterimol/L: 11.664 
 
 Surface and Volume Properties
  Accessible surface: 353.817  Positive charged surface: 281.038  Negative charged surface: 72.7791  Volume: 160.375
  Hydrophobic surface: 241.319  Hydrophilic surface: 112.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01989460
IFLAB-ZINC02456131