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MMsINC code: MMs03483135

Type: Ionized
Formula: C₁₈H₁₄N₃O₄-

SMILES:

Oc1[nH]c2c(cc(cc2)C(=O)[O-])c1N=NC(=O)CCc1ccccc1

InChI:

InChI=1/C18H15N3O4/c22-15(9-6-11-4-2-1-3-5-11)20-21-16-13-10-12(18(24)25)7-8-14(13)19-17(16)23/h1-5,7-8,10,19,23H,6,9H2,(H,24,25)/p-1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3656 kcal/mol

Physical Properties
Molecular Weight: 336.327 g/mol	logS: -4.02148	SlogP: 2.48007	Reactive groups: 0

Topological Properties
Globularity: 0.049697	Sterimol/B1: 2.10762	Sterimol/B2: 4.6212	Sterimol/B3: 5.4215
Sterimol/B4: 6.41001	Sterimol/L: 17.06

Surface and Volume Properties
Accessible surface: 598.484	Positive charged surface: 288.886	Negative charged surface: 304.636	Volume: 303.5
Hydrophobic surface: 397.463	Hydrophilic surface: 201.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs03483134
PUBCHEM-ZINC05999063