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ASINEX-ZINC03120347

 MMsINC code: MMs00286309
Type: Neutral
Formula: C11H12N2O2
SMILES:   OC(=O)CCc1nc2c(n1C)cccc2
InChI:   InChI=1/C11H12N2O2/c1-13-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=15.3162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -1.4432  SlogP: 1.94967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054872  Sterimol/B1: 2.16488  Sterimol/B2: 2.82287  Sterimol/B3: 3.14778
  Sterimol/B4: 6.49025  Sterimol/L: 13.6739 
 
 Surface and Volume Properties
  Accessible surface: 415.826  Positive charged surface: 266.496  Negative charged surface: 149.329  Volume: 195.75
  Hydrophobic surface: 292.163  Hydrophilic surface: 123.663
 
 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


MMs00286310
ASINEX-ZINC03120347