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PUBCHEM-ZINC06026848

 MMsINC code: MMs03501754
Type: Neutral
Formula: C10H14N2O2
SMILES:   OC(=O)C(N)Cc1ncc(cc1)CC
InChI:   InChI=1/C10H14N2O2/c1-2-7-3-4-8(12-6-7)5-9(11)10(13)14/h3-4,6,9H,2,5,11H2,1H3,(H,13,14)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -0.67758  SlogP: 0.59834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504036  Sterimol/B1: 2.52449  Sterimol/B2: 3.46515  Sterimol/B3: 3.58944
  Sterimol/B4: 4.11776  Sterimol/L: 14.0577 
 
 Surface and Volume Properties
  Accessible surface: 412.681  Positive charged surface: 276.332  Negative charged surface: 136.349  Volume: 193
  Hydrophobic surface: 246.963  Hydrophilic surface: 165.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.