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MMsINC code: MMs01813878

Type: Ionized
Formula: C₁₄H₉N₄O₄-

SMILES:

O=C1NC(=O)/C(=N/Nc2ccccc2C(=O)[O-])/C(C)=C1C#N

InChI:

InChI=1/C14H10N4O4/c1-7-9(6-15)12(19)16-13(20)11(7)18-17-10-5-3-2-4-8(10)14(21)22/h2-5,17H,1H3,(H,21,22)(H,16,19,20)/p-1/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1028 kcal/mol

Physical Properties
Molecular Weight: 297.25 g/mol	logS: -3.38611	SlogP: -0.685516	Reactive groups: 0

Topological Properties
Globularity: 0.0435904	Sterimol/B1: 2.21567	Sterimol/B2: 3.45386	Sterimol/B3: 4.08502
Sterimol/B4: 6.44011	Sterimol/L: 14.3932

Surface and Volume Properties
Accessible surface: 492.914	Positive charged surface: 227.115	Negative charged surface: 265.798	Volume: 253.875
Hydrophobic surface: 216.277	Hydrophilic surface: 276.637

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

search links for this molecule:

Parent related molecule:

MMs01813877
IBS-ZINC02242550