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MMsINC code: MMs00271257

Type: Ionized
Formula: C₁₆H₁₆N₃O₃-

SMILES:

o1c2c(ncnc2NCCCCCC(=O)[O-])c2c1cccc2

InChI:

InChI=1/C16H17N3O3/c20-13(21)8-2-1-5-9-17-16-15-14(18-10-19-16)11-6-3-4-7-12(11)22-15/h3-4,6-7,10H,1-2,5,8-9H2,(H,20,21)(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3751 kcal/mol

Physical Properties
Molecular Weight: 298.322 g/mol	logS: -4.39979	SlogP: 2.0982	Reactive groups: 0

Topological Properties
Globularity: 0.00923412	Sterimol/B1: 2.37127	Sterimol/B2: 2.37483	Sterimol/B3: 3.87754
Sterimol/B4: 6.32238	Sterimol/L: 19.8099

Surface and Volume Properties
Accessible surface: 565.773	Positive charged surface: 369.339	Negative charged surface: 190.87	Volume: 281.5
Hydrophobic surface: 368.289	Hydrophilic surface: 197.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00271256
ASINEX-ZINC02434623