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MMsINC code: MMs01736059

Type: Neutral
Formula: C₁₄H₁₁N₃O₃

SMILES:

OC(=O)c1ccc(cc1)\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C14H11N3O3/c18-13(12-2-1-7-15-9-12)17-16-8-10-3-5-11(6-4-10)14(19)20/h1-9H,(H,17,18)(H,19,20)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7639 kcal/mol

Physical Properties
Molecular Weight: 269.26 g/mol	logS: -2.24941	SlogP: 1.5437	Reactive groups: 0

Topological Properties
Globularity: 3.01411e-07	Sterimol/B1: 2.09776	Sterimol/B2: 2.10257	Sterimol/B3: 2.90876
Sterimol/B4: 5.04036	Sterimol/L: 17.9611

Surface and Volume Properties
Accessible surface: 498.621	Positive charged surface: 300.911	Negative charged surface: 197.709	Volume: 248.125
Hydrophobic surface: 314.556	Hydrophilic surface: 184.065

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01736060
IBS-ZINC00438002