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PUBCHEM-ZINC05594028

 MMsINC code: MMs03317559
Type: Neutral
Formula: C10H14N2O2
SMILES:   OC1C(Nc2c(cccc2)C1O)CN
InChI:   InChI=1/C10H14N2O2/c11-5-8-10(14)9(13)6-3-1-2-4-7(6)12-8/h1-4,8-10,12-14H,5,11H2/t8-,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -0.59002  SlogP: -0.0708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303912  Sterimol/B1: 3.06582  Sterimol/B2: 4.02164  Sterimol/B3: 4.0296
  Sterimol/B4: 4.37172  Sterimol/L: 10.1858 
 
 Surface and Volume Properties
  Accessible surface: 385.915  Positive charged surface: 277.659  Negative charged surface: 108.257  Volume: 187.75
  Hydrophobic surface: 226.356  Hydrophilic surface: 159.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03317560
PUBCHEM-ZINC05594028