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CHEMDIV-ZINC00426260

 MMsINC code: MMs00851464
Type: Neutral
Formula: C9H14N2O2
SMILES:   o1nc(cc1C)C(=O)NCC(C)C
InChI:   InChI=1/C9H14N2O2/c1-6(2)5-10-9(12)8-4-7(3)13-11-8/h4,6H,5H2,1-3H3,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: -1.37442  SlogP: 1.36882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346654  Sterimol/B1: 2.847  Sterimol/B2: 3.11558  Sterimol/B3: 3.32399
  Sterimol/B4: 3.91949  Sterimol/L: 14.1097 
 
 Surface and Volume Properties
  Accessible surface: 412.105  Positive charged surface: 251.5  Negative charged surface: 160.605  Volume: 183.875
  Hydrophobic surface: 294.757  Hydrophilic surface: 117.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.