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MMsINC code: MMs01925541

Type: Ionized
Formula: C₁₆H₁₆N₃O₃-

SMILES:

o1c2c(nc(nc2NCCCC(=O)[O-])CC)c2c1cccc2

InChI:

InChI=1/C16H17N3O3/c1-2-12-18-14-10-6-3-4-7-11(10)22-15(14)16(19-12)17-9-5-8-13(20)21/h3-4,6-7H,2,5,8-9H2,1H3,(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)=23.8215 kcal/mol

Physical Properties
Molecular Weight: 298.322 g/mol	logS: -4.19031	SlogP: 1.88037	Reactive groups: 0

Topological Properties
Globularity: 0.0258199	Sterimol/B1: 2.08464	Sterimol/B2: 2.56023	Sterimol/B3: 3.42612
Sterimol/B4: 9.6575	Sterimol/L: 17.3351

Surface and Volume Properties
Accessible surface: 565.254	Positive charged surface: 356.513	Negative charged surface: 202.771	Volume: 279.25
Hydrophobic surface: 381.519	Hydrophilic surface: 183.735

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:

MMs01925540
IBS-ZINC05157520