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NCID-ZINC05706963

 MMsINC code: MMs02487784
Type: Neutral
Formula: C14H16N2O3
SMILES:   O1CC1COc1cc2ncnc(c2cc1OC)CC
InChI:   InChI=1/C14H16N2O3/c1-3-11-10-4-13(17-2)14(19-7-9-6-18-9)5-12(10)16-8-15-11/h4-5,8-9H,3,6-7H2,1-2H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -3.04182  SlogP: 1.97837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0357668  Sterimol/B1: 2.0433  Sterimol/B2: 3.73851  Sterimol/B3: 5.77459
  Sterimol/B4: 5.95612  Sterimol/L: 15.1662 
 
 Surface and Volume Properties
  Accessible surface: 496.948  Positive charged surface: 342.122  Negative charged surface: 150.494  Volume: 248.375
  Hydrophobic surface: 369.464  Hydrophilic surface: 127.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.