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ASINEX-ZINC00333001

 MMsINC code: MMs00119889
Type: Neutral
Formula: C11H10N2O2
SMILES:   OC(=O)c1[nH]nc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C11H10N2O2/c1-7-2-4-8(5-3-7)9-6-10(11(14)15)13-12-9/h2-6H,1H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=25.0285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -2.81234  SlogP: 2.08332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00522628  Sterimol/B1: 2.1032  Sterimol/B2: 2.51228  Sterimol/B3: 3.41461
  Sterimol/B4: 4.08307  Sterimol/L: 14.4662 
 
 Surface and Volume Properties
  Accessible surface: 408.642  Positive charged surface: 222.949  Negative charged surface: 185.693  Volume: 190.5
  Hydrophobic surface: 243.984  Hydrophilic surface: 164.658
 
 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


MMs00119890
ASINEX-ZINC00333001