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MMsINC code: MMs02411871

Type: Neutral
Formula: C₁₁H₁₁N₃O₄

SMILES:

OC(=O)C(NC(=O)c1ccccc1C(=O)N)C=N

InChI:

InChI=1/C11H11N3O4/c12-5-8(11(17)18)14-10(16)7-4-2-1-3-6(7)9(13)15/h1-5,8,12H,(H2,13,15)(H,14,16)(H,17,18)/b12-5-/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1311 kcal/mol

Physical Properties
Molecular Weight: 249.226 g/mol	logS: -2.01228	SlogP: -0.38193	Reactive groups: 0

Topological Properties
Globularity: 0.0857098	Sterimol/B1: 2.95787	Sterimol/B2: 3.25974	Sterimol/B3: 3.90763
Sterimol/B4: 6.52168	Sterimol/L: 12.8081

Surface and Volume Properties
Accessible surface: 444.183	Positive charged surface: 256.95	Negative charged surface: 187.232	Volume: 214.625
Hydrophobic surface: 178.125	Hydrophilic surface: 266.058

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02411874
NCID-ZINC04879421