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MMsINC code: MMs00433738

Type: Ionized
Formula: C₁₈H₁₄N₃O₄-

SMILES:

O(CC(=O)[O-])c1ccccc1\C=N\N=C/1\c2c(N(C)C\1=O)cccc2

InChI:

InChI=1/C18H15N3O4/c1-21-14-8-4-3-7-13(14)17(18(21)24)20-19-10-12-6-2-5-9-15(12)25-11-16(22)23/h2-10H,11H2,1H3,(H,22,23)/p-1/b19-10+,20-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.708 kcal/mol

Physical Properties
Molecular Weight: 336.327 g/mol	logS: -4.34331	SlogP: 0.6149	Reactive groups: 0

Topological Properties
Globularity: 0.0230217	Sterimol/B1: 2.50664	Sterimol/B2: 3.54503	Sterimol/B3: 3.85341
Sterimol/B4: 7.60279	Sterimol/L: 15.043

Surface and Volume Properties
Accessible surface: 595.525	Positive charged surface: 338.176	Negative charged surface: 257.35	Volume: 309.625
Hydrophobic surface: 406.434	Hydrophilic surface: 189.091

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00433737
ASINEX-ZINC05005509