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ASINEX-ZINC04992667

 MMsINC code: MMs00424806
Type: Neutral
Formula: C11H12N2O2
SMILES:   OC(=O)C(n1c2c(nc1C)cccc2)C
InChI:   InChI=1/C11H12N2O2/c1-7(11(14)15)13-8(2)12-9-5-3-4-6-10(9)13/h3-7H,1-2H3,(H,14,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=32.8664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -2.01393  SlogP: 2.08582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134271  Sterimol/B1: 2.41511  Sterimol/B2: 3.67351  Sterimol/B3: 3.74296
  Sterimol/B4: 5.93609  Sterimol/L: 11.5703 
 
 Surface and Volume Properties
  Accessible surface: 400.912  Positive charged surface: 227.161  Negative charged surface: 173.751  Volume: 193.625
  Hydrophobic surface: 273.783  Hydrophilic surface: 127.129
 
 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


MMs00424807
ASINEX-ZINC04992667