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NCID-ZINC04963202

 MMsINC code: MMs02419861
Type: Neutral
Formula: C12H21N3O5
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1cc(nc1)CCNC
InChI:   InChI=1/C12H21N3O5/c1-13-3-2-7-4-15(6-14-7)12-11(19)10(18)9(17)8(5-16)20-12/h4,6,8-13,16-19H,2-3,5H2,1H3/t8-,9+,10+,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.316 g/mol  logS: 0.79995  SlogP: -2.28713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696663  Sterimol/B1: 3.35338  Sterimol/B2: 4.0098  Sterimol/B3: 4.86032
  Sterimol/B4: 4.97329  Sterimol/L: 15.3398 
 
 Surface and Volume Properties
  Accessible surface: 513.657  Positive charged surface: 424.379  Negative charged surface: 89.2777  Volume: 262.125
  Hydrophobic surface: 298.247  Hydrophilic surface: 215.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02419862
NCID-ZINC04963202