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NCID-ZINC01689952

 MMsINC code: MMs02322354
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-/m1/s1

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Potential Energy
Epot(MMFF94)=71.3093 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: 0.159775  Sterimol/B1: 2.14767  Sterimol/B2: 2.66325  Sterimol/B3: 4.7231
  Sterimol/B4: 7.57861  Sterimol/L: 12.437 
 
 Surface and Volume Properties
  Accessible surface: 455.618  Positive charged surface: 265.004  Negative charged surface: 190.614  Volume: 237.75
  Hydrophobic surface: 377.374  Hydrophilic surface: 78.244
 
 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.