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PUBCHEM-ZINC05420644

 MMsINC code: MMs03263936
Type: Neutral
Formula: C8H10N2O2
SMILES:   Oc1cc(NCC(=O)N)ccc1
InChI:   InChI=1/C8H10N2O2/c9-8(12)5-10-6-2-1-3-7(11)4-6/h1-4,10-11H,5H2,(H2,9,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -1.09795  SlogP: 0.2894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01201  Sterimol/B1: 2.32442  Sterimol/B2: 2.42367  Sterimol/B3: 2.54934
  Sterimol/B4: 5.28352  Sterimol/L: 12.2434 
 
 Surface and Volume Properties
  Accessible surface: 366.448  Positive charged surface: 232.376  Negative charged surface: 134.072  Volume: 158.25
  Hydrophobic surface: 183.09  Hydrophilic surface: 183.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.