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PUBCHEM-ZINC00007343

 MMsINC code: MMs02626299
Type: Neutral
Formula: C16H17N3O3
SMILES:   O(CC(C)(C)C)c1ccc(-n2ncc(c2)C(O)=O)cc1C#N
InChI:   InChI=1/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=63.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -2.84202  SlogP: 2.86708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293952  Sterimol/B1: 2.3589  Sterimol/B2: 4.52178  Sterimol/B3: 4.88893
  Sterimol/B4: 5.60263  Sterimol/L: 17.5579 
 
 Surface and Volume Properties
  Accessible surface: 556.738  Positive charged surface: 320.08  Negative charged surface: 236.658  Volume: 288.375
  Hydrophobic surface: 301.856  Hydrophilic surface: 254.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02626300
PUBCHEM-ZINC00007343