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PUBCHEM-ZINC00438428

 MMsINC code: MMs02683568
Type: Neutral
Formula: C12H10N2O2
SMILES:   o1nc(-c2ccc(OCC)cc2)c(c1)C#N
InChI:   InChI=1/C12H10N2O2/c1-2-15-11-5-3-9(4-6-11)12-10(7-13)8-16-14-12/h3-6,8H,2H2,1H3

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Potential Energy
Epot(MMFF94)=54.0451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.224 g/mol  logS: -3.15493  SlogP: 2.61198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238564  Sterimol/B1: 2.65221  Sterimol/B2: 2.97228  Sterimol/B3: 4.43489
  Sterimol/B4: 4.67749  Sterimol/L: 14.3981 
 
 Surface and Volume Properties
  Accessible surface: 430.865  Positive charged surface: 224.71  Negative charged surface: 206.155  Volume: 205.75
  Hydrophobic surface: 301.176  Hydrophilic surface: 129.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.