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ASINEX-ZINC00198507

 MMsINC code: MMs00090757
Type: Neutral
Formula: C11H10N2O3
SMILES:   O=C1NN=C(c2c1cccc2)C(C(O)=O)C
InChI:   InChI=1/C11H10N2O3/c1-6(11(15)16)9-7-4-2-3-5-8(7)10(14)13-12-9/h2-6H,1H3,(H,13,14)(H,15,16)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=49.6002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.212 g/mol  logS: -2.27098  SlogP: 0.8548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781377  Sterimol/B1: 2.33581  Sterimol/B2: 3.87799  Sterimol/B3: 4.08703
  Sterimol/B4: 5.46468  Sterimol/L: 11.0448 
 
 Surface and Volume Properties
  Accessible surface: 401.416  Positive charged surface: 231.562  Negative charged surface: 169.853  Volume: 194.625
  Hydrophobic surface: 207.161  Hydrophilic surface: 194.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00090758
ASINEX-ZINC00198507