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IFLAB-ZINC02456185

 MMsINC code: MMs01989487
Type: Neutral
Formula: C8H10N2O2
SMILES:   OC(=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -0.17647  SlogP: 0.8458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232211  Sterimol/B1: 2.38135  Sterimol/B2: 2.51386  Sterimol/B3: 4.24887
  Sterimol/B4: 4.26765  Sterimol/L: 11.6763 
 
 Surface and Volume Properties
  Accessible surface: 355.968  Positive charged surface: 271.404  Negative charged surface: 84.5632  Volume: 159.5
  Hydrophobic surface: 235.156  Hydrophilic surface: 120.812
 
 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


MMs01989488
IFLAB-ZINC02456185