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MMsINC code: MMs00544668

Type: Neutral
Formula: C₁₅H₁₂N₄O₄

SMILES:

OC=1N(C)C(=O)C(C#N)=C(C)C=1N=Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H12N4O4/c1-8-11(7-16)13(20)19(2)14(21)12(8)18-17-10-5-3-9(4-6-10)15(22)23/h3-6,21H,1-2H3,(H,22,23)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6657 kcal/mol

Physical Properties
Molecular Weight: 312.285 g/mol	logS: -2.84978	SlogP: 2.50768	Reactive groups: 0

Topological Properties
Globularity: 0.00627436	Sterimol/B1: 2.3781	Sterimol/B2: 2.51719	Sterimol/B3: 3.35862
Sterimol/B4: 6.63467	Sterimol/L: 16.1354

Surface and Volume Properties
Accessible surface: 521.859	Positive charged surface: 300.677	Negative charged surface: 221.182	Volume: 275.125
Hydrophobic surface: 289.766	Hydrophilic surface: 232.093

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs00544669
CHEMBLOCK-ZINC04171155