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PUBCHEM-ZINC05844906

 MMsINC code: MMs03412993
Type: Neutral
Formula: C12H17N3O6
SMILES:   O1C(C(=O)N)C(O)C(O)C1N1C=CC(=O)N(CCC)C1=O
InChI:   InChI=1/C12H17N3O6/c1-2-4-14-6(16)3-5-15(12(14)20)11-8(18)7(17)9(21-11)10(13)19/h3,5,7-9,11,17-18H,2,4H2,1H3,(H2,13,19)/t7-,8+,9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.283 g/mol  logS: -0.77574  SlogP: -1.8937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661006  Sterimol/B1: 2.99233  Sterimol/B2: 3.24966  Sterimol/B3: 3.30008
  Sterimol/B4: 5.60654  Sterimol/L: 15.5814 
 
 Surface and Volume Properties
  Accessible surface: 501.541  Positive charged surface: 318.343  Negative charged surface: 183.198  Volume: 258.25
  Hydrophobic surface: 226.327  Hydrophilic surface: 275.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03412994
PUBCHEM-ZINC05844906