MMsINC Database Search


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MMsINC code: MMs02365263

Type: Neutral
Formula: C₁₂H₁₁N₃O₄

SMILES:

O=C1NC(=O)NC(=C1)CNc1ccc(cc1)C(O)=O

InChI:

InChI=1/C12H11N3O4/c16-10-5-9(14-12(19)15-10)6-13-8-3-1-7(2-4-8)11(17)18/h1-5,13H,6H2,(H,17,18)(H2,14,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0119 kcal/mol

Physical Properties
Molecular Weight: 261.237 g/mol	logS: -2.27205	SlogP: 0.52	Reactive groups: 0

Topological Properties
Globularity: 0.0415036	Sterimol/B1: 2.46087	Sterimol/B2: 2.78616	Sterimol/B3: 3.7744
Sterimol/B4: 4.66771	Sterimol/L: 15.6559

Surface and Volume Properties
Accessible surface: 465.861	Positive charged surface: 256.813	Negative charged surface: 209.048	Volume: 224.625
Hydrophobic surface: 196.977	Hydrophilic surface: 268.884

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

MMs02365264
NCID-ZINC01757138