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AURORAFEINCHEMIE-ZINC06667026

 MMsINC code: MMs00479475
Type: Ionized
Formula: C13H18N3O4-
SMILES:   O(C(C)(C)C)C(=O)NCCNc1ncc(cc1)C(=O)[O-]
InChI:   InChI=1/C13H19N3O4/c1-13(2,3)20-12(19)15-7-6-14-10-5-4-9(8-16-10)11(17)18/h4-5,8H,6-7H2,1-3H3,(H,14,16)(H,15,19)(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.70206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.304 g/mol  logS: -1.69533  SlogP: 0.3817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277597  Sterimol/B1: 2.388  Sterimol/B2: 2.91438  Sterimol/B3: 4.28718
  Sterimol/B4: 4.90787  Sterimol/L: 18.5138 
 
 Surface and Volume Properties
  Accessible surface: 549.709  Positive charged surface: 357.883  Negative charged surface: 191.827  Volume: 268.625
  Hydrophobic surface: 314.588  Hydrophilic surface: 235.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00479474
AURORAFEINCHEMIE-ZINC06667026