MMsINC Database Search


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MMsINC code: MMs03153228

Type: Neutral
Formula: C₁₃H₁₁N₃O₅

SMILES:

O(CC(=O)N)c1ccc(cc1)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C13H11N3O5/c14-10(17)6-21-8-3-1-7(2-4-8)5-9-11(18)15-13(20)16-12(9)19/h1-5H,6H2,(H2,14,17)(H2,15,16,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0412 kcal/mol

Physical Properties
Molecular Weight: 289.247 g/mol	logS: -3.14004	SlogP: -0.6999	Reactive groups: 0

Topological Properties
Globularity: 0.0315897	Sterimol/B1: 2.283	Sterimol/B2: 2.37795	Sterimol/B3: 3.31453
Sterimol/B4: 6.63755	Sterimol/L: 15.8923

Surface and Volume Properties
Accessible surface: 489.73	Positive charged surface: 290.335	Negative charged surface: 199.396	Volume: 242.375
Hydrophobic surface: 183.446	Hydrophilic surface: 306.284

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: no related molecules available.