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NCID-ZINC04963206

 MMsINC code: MMs02419868
Type: Ionized
Formula: C12H22N3O5+
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1cc(nc1)CC[NH2+]C
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/p+1/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)=62.8071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.324 g/mol  logS: 0.82434  SlogP: -3.31333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728351  Sterimol/B1: 3.6339  Sterimol/B2: 3.66285  Sterimol/B3: 4.7413
  Sterimol/B4: 5.16643  Sterimol/L: 15.6043 
 
 Surface and Volume Properties
  Accessible surface: 514.445  Positive charged surface: 424.275  Negative charged surface: 90.1703  Volume: 265.375
  Hydrophobic surface: 278.601  Hydrophilic surface: 235.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02419867
NCID-ZINC04963206