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AURORAFEINCHEMIE-ZINC02551169

 MMsINC code: MMs00454083
Type: Neutral
Formula: C10H10N2O3
SMILES:   Oc1c(CC)c(N)c(cc1C(O)=O)C#N
InChI:   InChI=1/C10H10N2O3/c1-2-6-8(12)5(4-11)3-7(9(6)13)10(14)15/h3,13H,2,12H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=57.4734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.201 g/mol  logS: -1.73983  SlogP: 1.10665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639801  Sterimol/B1: 2.09585  Sterimol/B2: 2.76083  Sterimol/B3: 3.43796
  Sterimol/B4: 7.64901  Sterimol/L: 11.278 
 
 Surface and Volume Properties
  Accessible surface: 387.008  Positive charged surface: 229.543  Negative charged surface: 157.464  Volume: 186
  Hydrophobic surface: 133.474  Hydrophilic surface: 253.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00454084
AURORAFEINCHEMIE-ZINC02551169