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IFLAB-ZINC01811882

 MMsINC code: MMs01987336
Type: Neutral
Formula: C12H12N2O
SMILES:   Oc1ccc(cc1)-c1nc2n(c1)CCC2
InChI:   InChI=1/C12H12N2O/c15-10-5-3-9(4-6-10)11-8-14-7-1-2-12(14)13-11/h3-6,8,15H,1-2,7H2

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Potential Energy
Epot(MMFF94)=47.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.241 g/mol  logS: -2.1338  SlogP: 2.46827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192912  Sterimol/B1: 2.42888  Sterimol/B2: 2.4841  Sterimol/B3: 2.99878
  Sterimol/B4: 4.83795  Sterimol/L: 14.1707 
 
 Surface and Volume Properties
  Accessible surface: 414.207  Positive charged surface: 285.674  Negative charged surface: 128.533  Volume: 198.875
  Hydrophobic surface: 332.758  Hydrophilic surface: 81.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.