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AURORAFEINCHEMIE-ZINC06732194

 MMsINC code: MMs00480227
Type: Neutral
Formula: C13H19N3O4
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.312 g/mol  logS: -1.43488  SlogP: 1.7164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294376  Sterimol/B1: 2.42524  Sterimol/B2: 4.13659  Sterimol/B3: 4.80764
  Sterimol/B4: 5.65753  Sterimol/L: 16.9918 
 
 Surface and Volume Properties
  Accessible surface: 541.733  Positive charged surface: 383.086  Negative charged surface: 158.647  Volume: 267.625
  Hydrophobic surface: 325.977  Hydrophilic surface: 215.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00480228
AURORAFEINCHEMIE-ZINC06732194