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NCID-ZINC01605918

 MMsINC code: MMs02258040
Type: Neutral
Formula: C11H10N2O2
SMILES:   OC(=O)CCc1nc2c(nc1)cccc2
InChI:   InChI=1/C11H10N2O2/c14-11(15)6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,7H,5-6H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=44.9099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -0.74979  SlogP: 1.64697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324422  Sterimol/B1: 2.64834  Sterimol/B2: 3.32328  Sterimol/B3: 3.71791
  Sterimol/B4: 4.53335  Sterimol/L: 13.9438 
 
 Surface and Volume Properties
  Accessible surface: 408.301  Positive charged surface: 253.591  Negative charged surface: 154.711  Volume: 189.5
  Hydrophobic surface: 275.49  Hydrophilic surface: 132.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02258041
NCID-ZINC01605918