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ASINEX-ZINC00227230

 MMsINC code: MMs00094529
Type: Neutral
Formula: C12H12N2O2
SMILES:   OC(=O)c1n(cnc1)C(C)c1ccccc1
InChI:   InChI=1/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=40.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.10054  SlogP: 2.2861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252553  Sterimol/B1: 2.13871  Sterimol/B2: 3.53034  Sterimol/B3: 4.83365
  Sterimol/B4: 5.67932  Sterimol/L: 11.7644 
 
 Surface and Volume Properties
  Accessible surface: 415.033  Positive charged surface: 254.505  Negative charged surface: 160.528  Volume: 207.375
  Hydrophobic surface: 284.255  Hydrophilic surface: 130.778
 
 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


MMs00094530
ASINEX-ZINC00227230