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PUBCHEM-ZINC01098512

 MMsINC code: MMs02769594
Type: Neutral
Formula: C12H10N2O2
SMILES:   o1c(C)c(C)c(C#N)c1\N=C\c1occc1
InChI:   InChI=1/C12H10N2O2/c1-8-9(2)16-12(11(8)6-13)14-7-10-4-3-5-15-10/h3-5,7H,1-2H3/b14-7+

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Potential Energy
Epot(MMFF94)=28.4854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.224 g/mol  logS: -3.79589  SlogP: 3.11172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00944767  Sterimol/B1: 2.51213  Sterimol/B2: 2.51822  Sterimol/B3: 4.75668
  Sterimol/B4: 5.32492  Sterimol/L: 14.1015 
 
 Surface and Volume Properties
  Accessible surface: 452.05  Positive charged surface: 250.514  Negative charged surface: 201.536  Volume: 209.75
  Hydrophobic surface: 329.868  Hydrophilic surface: 122.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.