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PUBCHEM-ZINC04237737

 MMsINC code: MMs03105588
Type: Neutral
Formula: C12H12N2O
SMILES:   O=Cc1cn[nH]c1-c1ccc(cc1C)C
InChI:   InChI=1/C12H12N2O/c1-8-3-4-11(9(2)5-8)12-10(7-15)6-13-14-12/h3-7H,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=48.7632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.241 g/mol  logS: -3.17005  SlogP: 2.50604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129059  Sterimol/B1: 3.66236  Sterimol/B2: 3.69511  Sterimol/B3: 4.02839
  Sterimol/B4: 4.27413  Sterimol/L: 12.3619 
 
 Surface and Volume Properties
  Accessible surface: 407.867  Positive charged surface: 253.533  Negative charged surface: 154.334  Volume: 200.375
  Hydrophobic surface: 296.381  Hydrophilic surface: 111.486
 
 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.