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PUBCHEM-ZINC00393974

 MMsINC code: MMs02672652
Type: Neutral
Formula: C14H14N2O2
SMILES:   OC(C(=O)c1nc(ccc1)C)c1nc(ccc1)C
InChI:   InChI=1/C14H14N2O2/c1-9-5-3-7-11(15-9)13(17)14(18)12-8-4-6-10(2)16-12/h3-8,13,17H,1-2H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -1.67149  SlogP: 2.10524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236993  Sterimol/B1: 2.33442  Sterimol/B2: 4.10681  Sterimol/B3: 5.25041
  Sterimol/B4: 6.17101  Sterimol/L: 12.2191 
 
 Surface and Volume Properties
  Accessible surface: 471.183  Positive charged surface: 280.815  Negative charged surface: 190.369  Volume: 238.5
  Hydrophobic surface: 386.615  Hydrophilic surface: 84.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.