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CHEMDIV-ZINC00264594

 MMsINC code: MMs00848066
Type: Neutral
Formula: C10H10N2O2
SMILES:   O(C)C=1C(=O)Nc2c(cccc2)C=1N
InChI:   InChI=1/C10H10N2O2/c1-14-9-8(11)6-4-2-3-5-7(6)12-10(9)13/h2-5H,1H3,(H3,11,12,13)

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Potential Energy
Epot(MMFF94)=60.3227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -2.05851  SlogP: 0.9124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274146  Sterimol/B1: 2.39042  Sterimol/B2: 2.98464  Sterimol/B3: 4.03641
  Sterimol/B4: 4.26313  Sterimol/L: 12.1835 
 
 Surface and Volume Properties
  Accessible surface: 369.534  Positive charged surface: 252.042  Negative charged surface: 117.493  Volume: 177.5
  Hydrophobic surface: 251.863  Hydrophilic surface: 117.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.