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MMsINC code: MMs02504180

Type: Ionized
Formula: C₁₂H₂₀N₃O₄+

SMILES:

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

InChI:

InChI=1/C12H19N3O4/c1-7-5-15(12(18)13-11(7)17)10-4-8(14(2)3)9(6-16)19-10/h5,8-10,16H,4,6H2,1-3H3,(H,13,17,18)/p+1/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7262 kcal/mol

Physical Properties
Molecular Weight: 270.309 g/mol	logS: -0.36895	SlogP: -1.9376	Reactive groups: 0

Topological Properties
Globularity: 0.285008	Sterimol/B1: 3.12089	Sterimol/B2: 3.39594	Sterimol/B3: 5.30347
Sterimol/B4: 5.65937	Sterimol/L: 12.1143

Surface and Volume Properties
Accessible surface: 476.138	Positive charged surface: 353.696	Negative charged surface: 122.442	Volume: 254.75
Hydrophobic surface: 272.375	Hydrophilic surface: 203.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02504179
NCID-ZINC05833740