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AURORAFEINCHEMIE-ZINC06732194

 MMsINC code: MMs00480228
Type: Ionized
Formula: C13H18N3O4-
SMILES:   O(C(C)(C)C)C(=O)NCCNc1ncccc1C(=O)[O-]
InChI:   InChI=1/C13H19N3O4/c1-13(2,3)20-12(19)16-8-7-15-10-9(11(17)18)5-4-6-14-10/h4-6H,7-8H2,1-3H3,(H,14,15)(H,16,19)(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.154 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: 0.0458279  Sterimol/B1: 2.29849  Sterimol/B2: 3.70681  Sterimol/B3: 4.50645
  Sterimol/B4: 5.51762  Sterimol/L: 16.2813 
 
 Surface and Volume Properties
  Accessible surface: 538.365  Positive charged surface: 364.673  Negative charged surface: 173.692  Volume: 266.875
  Hydrophobic surface: 337.872  Hydrophilic surface: 200.493
 
 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:


MMs00480227
AURORAFEINCHEMIE-ZINC06732194