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PUBCHEM-ZINC06480843

 MMsINC code: MMs03757251
Type: Neutral
Formula: C10H10N2O2
SMILES:   Oc1c2N=CC(NC(=O)c2ccc1)C
InChI:   InChI=1/C10H10N2O2/c1-6-5-11-9-7(10(14)12-6)3-2-4-8(9)13/h2-6,13H,1H3,(H,12,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=75.9249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -1.80195  SlogP: 1.2264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196025  Sterimol/B1: 2.20868  Sterimol/B2: 3.87809  Sterimol/B3: 4.53753
  Sterimol/B4: 4.82962  Sterimol/L: 10.0219 
 
 Surface and Volume Properties
  Accessible surface: 361.605  Positive charged surface: 234.518  Negative charged surface: 127.087  Volume: 173.875
  Hydrophobic surface: 202.606  Hydrophilic surface: 158.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.