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ASINEX-ZINC00271403

 MMsINC code: MMs00104637
Type: Neutral
Formula: C10H10N2O2
SMILES:   OC(=O)C(n1c2c(nc1)cccc2)C
InChI:   InChI=1/C10H10N2O2/c1-7(10(13)14)12-6-11-8-4-2-3-5-9(8)12/h2-7H,1H3,(H,13,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=22.9938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -2.02164  SlogP: 1.7774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13514  Sterimol/B1: 2.35262  Sterimol/B2: 3.74361  Sterimol/B3: 4.09064
  Sterimol/B4: 5.06315  Sterimol/L: 11.6927 
 
 Surface and Volume Properties
  Accessible surface: 380.491  Positive charged surface: 222.032  Negative charged surface: 158.459  Volume: 179
  Hydrophobic surface: 244.361  Hydrophilic surface: 136.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00104638
ASINEX-ZINC00271403