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NCID-ZINC01719431

 MMsINC code: MMs02344583
Type: Ionized
Formula: C12H21N3O5
SMILES:   O1C(CO)C(O)C(O)C([O-])C1n1cc(nc1)CC[NH2+]C
InChI:   InChI=1/C12H20N3O5/c1-13-3-2-7-4-15(6-14-7)12-11(19)10(18)9(17)8(5-16)20-12/h4,6,8-13,16-18H,2-3,5H2,1H3/q-1/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)=50.4881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.316 g/mol  logS: 0.75282  SlogP: -2.87513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537899  Sterimol/B1: 2.61687  Sterimol/B2: 3.95419  Sterimol/B3: 4.23934
  Sterimol/B4: 5.68483  Sterimol/L: 16.291 
 
 Surface and Volume Properties
  Accessible surface: 526.617  Positive charged surface: 412.043  Negative charged surface: 114.574  Volume: 264.75
  Hydrophobic surface: 295.826  Hydrophilic surface: 230.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  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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MMs02344582
NCID-ZINC01719431