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MMsINC code: MMs02461814

Type: Ionized
Formula: C₁₂H₂₀N₃O₅+

SMILES:

O1C(CO)C(O)CC1N1C=C(C[NH+](C)C)C(=O)NC1=O

InChI:

InChI=1/C12H19N3O5/c1-14(2)4-7-5-15(12(19)13-11(7)18)10-3-8(17)9(6-16)20-10/h5,8-10,16-17H,3-4,6H2,1-2H3,(H,13,18,19)/p+1/t8-,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.62342 kcal/mol

Physical Properties
Molecular Weight: 286.308 g/mol	logS: -0.15905	SlogP: -2.9652	Reactive groups: 0

Topological Properties
Globularity: 0.0766423	Sterimol/B1: 2.58474	Sterimol/B2: 4.11992	Sterimol/B3: 4.13668
Sterimol/B4: 6.06723	Sterimol/L: 14.2687

Surface and Volume Properties
Accessible surface: 496.217	Positive charged surface: 380.404	Negative charged surface: 115.813	Volume: 261
Hydrophobic surface: 249.59	Hydrophilic surface: 246.627

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02461813
NCID-ZINC05437226