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PUBCHEM-ZINC00007343

 MMsINC code: MMs02626300
Type: Ionized
Formula: C16H16N3O3-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.322 g/mol  logS: -3.10247  SlogP: 1.53238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324456  Sterimol/B1: 2.40175  Sterimol/B2: 4.76407  Sterimol/B3: 4.90144
  Sterimol/B4: 5.26184  Sterimol/L: 17.5372 
 
 Surface and Volume Properties
  Accessible surface: 553.423  Positive charged surface: 306.71  Negative charged surface: 246.713  Volume: 289
  Hydrophobic surface: 309.055  Hydrophilic surface: 244.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02626299
PUBCHEM-ZINC00007343