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MMsINC code: MMs01856128

Type: Ionized
Formula: C₁₅H₁₄N₃O₃-

SMILES:

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

InChI:

InChI=1/C15H15N3O3/c1-9-17-13-10-5-2-3-6-11(10)21-14(13)15(18-9)16-8-4-7-12(19)20/h2-3,5-6H,4,7-8H2,1H3,(H,19,20)(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7759 kcal/mol

Physical Properties
Molecular Weight: 284.295 g/mol	logS: -3.98854	SlogP: 1.62642	Reactive groups: 0

Topological Properties
Globularity: 0.012174	Sterimol/B1: 2.01853	Sterimol/B2: 2.39044	Sterimol/B3: 2.52158
Sterimol/B4: 8.96473	Sterimol/L: 17.3326

Surface and Volume Properties
Accessible surface: 536.786	Positive charged surface: 328.512	Negative charged surface: 202.188	Volume: 261.75
Hydrophobic surface: 367.626	Hydrophilic surface: 169.16

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:

MMs01856127
IBS-ZINC02413766