MMsINC Database Search


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MMsINC code: MMs00477606

Type: Neutral
Formula: C₁₁H₁₁N₃O₄

SMILES:

OC(=O)/C(/NC(=O)c1ccccc1)=C/NC(=O)N

InChI:

InChI=1/C11H11N3O4/c12-11(18)13-6-8(10(16)17)14-9(15)7-4-2-1-3-5-7/h1-6H,(H,14,15)(H,16,17)(H3,12,13,18)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5383 kcal/mol

Physical Properties
Molecular Weight: 249.226 g/mol	logS: -1.98475	SlogP: 0.0107	Reactive groups: 0

Topological Properties
Globularity: 0.0494167	Sterimol/B1: 3.03898	Sterimol/B2: 3.11346	Sterimol/B3: 3.36194
Sterimol/B4: 5.20415	Sterimol/L: 15.44

Surface and Volume Properties
Accessible surface: 457.697	Positive charged surface: 258.1	Negative charged surface: 199.597	Volume: 216
Hydrophobic surface: 218.625	Hydrophilic surface: 239.072

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs00477607
AURORAFEINCHEMIE-ZINC06664830