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ASINEX-ZINC00873801

 MMsINC code: MMs00202942
Type: Neutral
Formula: C12H17N3O4
SMILES:   O(C(C)(C)C)C(=O)N1Cc2[nH]cnc2CC1C(O)=O
InChI:   InChI=1/C12H17N3O4/c1-12(2,3)19-11(18)15-5-8-7(13-6-14-8)4-9(15)10(16)17/h6,9H,4-5H2,1-3H3,(H,13,14)(H,16,17)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -1.57324  SlogP: 1.42247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126335  Sterimol/B1: 2.19063  Sterimol/B2: 4.22801  Sterimol/B3: 5.10966
  Sterimol/B4: 5.67007  Sterimol/L: 12.838 
 
 Surface and Volume Properties
  Accessible surface: 475.242  Positive charged surface: 355.918  Negative charged surface: 119.324  Volume: 243.25
  Hydrophobic surface: 280.638  Hydrophilic surface: 194.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00202943
ASINEX-ZINC00873801