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MMsINC code: MMs01614895

Type: Neutral
Formula: C₁₈H₁₄N₄O₄

SMILES:

OC(=O)c1ccccc1Nc1nc(ncc1)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C18H14N4O4/c23-16(24)11-4-3-5-12(10-11)20-18-19-9-8-15(22-18)21-14-7-2-1-6-13(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3831 kcal/mol

Physical Properties
Molecular Weight: 350.334 g/mol	logS: -4.38018	SlogP: 3.3602	Reactive groups: 0

Topological Properties
Globularity: 0.067903	Sterimol/B1: 2.81522	Sterimol/B2: 4.38685	Sterimol/B3: 5.00101
Sterimol/B4: 5.02862	Sterimol/L: 16.7634

Surface and Volume Properties
Accessible surface: 585.018	Positive charged surface: 361.847	Negative charged surface: 223.171	Volume: 311
Hydrophobic surface: 343.097	Hydrophilic surface: 241.921

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01614896
ENAMINE-ZINC05446802