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AURORAFEINCHEMIE-ZINC06667026

 MMsINC code: MMs00479474
Type: Neutral
Formula: C13H19N3O4
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2115 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: 0.0246757  Sterimol/B1: 2.375  Sterimol/B2: 2.80059  Sterimol/B3: 4.30935
  Sterimol/B4: 4.87424  Sterimol/L: 19.1657 
 
 Surface and Volume Properties
  Accessible surface: 540.741  Positive charged surface: 373.368  Negative charged surface: 167.374  Volume: 267.375
  Hydrophobic surface: 295.827  Hydrophilic surface: 244.914
 
 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


MMs00479475
AURORAFEINCHEMIE-ZINC06667026