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MAYBRIDGE-ZINC04390674

 MMsINC code: MMs02174274
Type: Neutral
Formula: C9H10N2O2
SMILES:   O1CCc2cc(ccc12)/C(=N/O)/N
InChI:   InChI=1/C9H10N2O2/c10-9(11-12)7-1-2-8-6(5-7)3-4-13-8/h1-2,5,12H,3-4H2,(H2,10,11)

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Potential Energy
Epot(MMFF94)=61.2129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.191 g/mol  logS: -1.68647  SlogP: 0.71597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431205  Sterimol/B1: 2.36697  Sterimol/B2: 3.07155  Sterimol/B3: 3.24756
  Sterimol/B4: 5.21375  Sterimol/L: 11.3805 
 
 Surface and Volume Properties
  Accessible surface: 364.81  Positive charged surface: 253.394  Negative charged surface: 111.415  Volume: 166.125
  Hydrophobic surface: 213.669  Hydrophilic surface: 151.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.