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MAYBRIDGE-ZINC00081113

 MMsINC code: MMs02128893
Type: Neutral
Formula: C12H12N2O2
SMILES:   OC=1c2c(N(C)C(=O)C=1C(=N)C)cccc2
InChI:   InChI=1/C12H12N2O2/c1-7(13)10-11(15)8-5-3-4-6-9(8)14(2)12(10)16/h3-6,13,15H,1-2H3/b13-7+

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Potential Energy
Epot(MMFF94)=64.1624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.33234  SlogP: 1.97177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0619025  Sterimol/B1: 1.82406  Sterimol/B2: 4.6125  Sterimol/B3: 4.73696
  Sterimol/B4: 4.93079  Sterimol/L: 12.179 
 
 Surface and Volume Properties
  Accessible surface: 407.145  Positive charged surface: 258.832  Negative charged surface: 148.313  Volume: 206
  Hydrophobic surface: 293.983  Hydrophilic surface: 113.162
 
 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


MMs02128894
MAYBRIDGE-ZINC00081113