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MMsINC code: MMs00468609

Type: Ionized
Formula: C₁₅H₁₆N₃O₄-

SMILES:

O=C(NC(CCC(=O)N)C(=O)[O-])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2787 kcal/mol

Physical Properties
Molecular Weight: 302.31 g/mol	logS: -2.50092	SlogP: -0.78943	Reactive groups: 0

Topological Properties
Globularity: 0.0505271	Sterimol/B1: 3.29174	Sterimol/B2: 3.33173	Sterimol/B3: 3.42053
Sterimol/B4: 6.9619	Sterimol/L: 15.5498

Surface and Volume Properties
Accessible surface: 529.733	Positive charged surface: 305.692	Negative charged surface: 219.404	Volume: 277.625
Hydrophobic surface: 272.561	Hydrophilic surface: 257.172

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00468608
AURORAFEINCHEMIE-ZINC04090721