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NCID-ZINC04963200

 MMsINC code: MMs02419859
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)=59.2624 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: 0.0717069  Sterimol/B1: 2.42282  Sterimol/B2: 4.55571  Sterimol/B3: 4.71939
  Sterimol/B4: 5.13532  Sterimol/L: 16.1724 
 
 Surface and Volume Properties
  Accessible surface: 519.172  Positive charged surface: 423.327  Negative charged surface: 95.8446  Volume: 267.25
  Hydrophobic surface: 294.925  Hydrophilic surface: 224.247
 
 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:


MMs02419858
NCID-ZINC04963200