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MMsINC code: MMs01793898

Type: Ionized
Formula: C₁₅H₁₃N₃O₆-2

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)NC(CC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C15H15N3O6/c19-12(17-11(15(23)24)7-13(20)21)5-6-18-8-16-10-4-2-1-3-9(10)14(18)22/h1-4,8,11H,5-7H2,(H,17,19)(H,20,21)(H,23,24)/p-2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9773 kcal/mol

Physical Properties
Molecular Weight: 331.284 g/mol	logS: -2.43073	SlogP: -2.433	Reactive groups: 0

Topological Properties
Globularity: 0.0553331	Sterimol/B1: 2.89867	Sterimol/B2: 3.67211	Sterimol/B3: 4.52633
Sterimol/B4: 5.13494	Sterimol/L: 16.7432

Surface and Volume Properties
Accessible surface: 553.748	Positive charged surface: 282.621	Negative charged surface: 271.127	Volume: 282.625
Hydrophobic surface: 282.233	Hydrophilic surface: 271.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs01793897
IBS-ZINC02135861