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TOSLAB-ZINC04478266

 MMsINC code: MMs03948885
Type: Neutral
Formula: C13H14N2O3
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)n1ccnc1C
InChI:   InChI=1/C13H14N2O3/c1-7-14-4-5-15(7)12(16)10-8-2-3-9(6-8)11(10)13(17)18/h2-5,8-11H,6H2,1H3,(H,17,18)/t8-,9+,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=82.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -0.60319  SlogP: 1.35462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23984  Sterimol/B1: 2.10571  Sterimol/B2: 3.73877  Sterimol/B3: 4.41333
  Sterimol/B4: 6.02894  Sterimol/L: 11.2128 
 
 Surface and Volume Properties
  Accessible surface: 421.864  Positive charged surface: 301.388  Negative charged surface: 120.476  Volume: 224.75
  Hydrophobic surface: 298.462  Hydrophilic surface: 123.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03948886
TOSLAB-ZINC04478266