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MMsINC code: MMs03714597

Type: Ionized
Formula: C₁₂H₂₀N₃O₄+

SMILES:

O1C(C[NH3+])C(O)CC1N1C=C(C)C(=O)N=C1OCC

InChI:

InChI=1/C12H19N3O4/c1-3-18-12-14-11(17)7(2)6-15(12)10-4-8(16)9(5-13)19-10/h6,8-10,16H,3-5,13H2,1-2H3/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)=12.9255 kcal/mol

Physical Properties
Molecular Weight: 270.309 g/mol	logS: -0.82	SlogP: -1.1573	Reactive groups: 0

Topological Properties
Globularity: 0.132542	Sterimol/B1: 2.21309	Sterimol/B2: 2.82855	Sterimol/B3: 4.62591
Sterimol/B4: 8.35285	Sterimol/L: 13.3052

Surface and Volume Properties
Accessible surface: 506.816	Positive charged surface: 388.112	Negative charged surface: 118.704	Volume: 254.875
Hydrophobic surface: 290.849	Hydrophilic surface: 215.967

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03714596
PUBCHEM-ZINC06411377