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PUBCHEM-ZINC05829393

 MMsINC code: MMs03404544
Type: Neutral
Formula: C8H19N3O4
SMILES:   O1C(CO)C(O)C(O)C(N)C1NCCN
InChI:   InChI=1/C8H19N3O4/c9-1-2-11-8-5(10)7(14)6(13)4(3-12)15-8/h4-8,11-14H,1-3,9-10H2/t4-,5-,6+,7+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.257 g/mol  logS: 1.69521  SlogP: -3.699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112147  Sterimol/B1: 2.91396  Sterimol/B2: 3.80239  Sterimol/B3: 5.17143
  Sterimol/B4: 5.22413  Sterimol/L: 12.2444 
 
 Surface and Volume Properties
  Accessible surface: 438.097  Positive charged surface: 359.667  Negative charged surface: 78.4296  Volume: 204.125
  Hydrophobic surface: 175.536  Hydrophilic surface: 262.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03404545
PUBCHEM-ZINC05829393