MMsINC Database Search


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MMsINC code: MMs00117527

Type: Neutral
Formula: C₁₃H₁₁N₃O₅

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)NC1=CNC(=O)NC1=O

InChI:

InChI=1/C13H11N3O5/c1-7(17)21-9-4-2-3-8(5-9)11(18)15-10-6-14-13(20)16-12(10)19/h2-6H,1H3,(H,15,18)(H2,14,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.541 kcal/mol

Physical Properties
Molecular Weight: 289.247 g/mol	logS: -2.77259	SlogP: 0.0225	Reactive groups: 0

Topological Properties
Globularity: 0.0486713	Sterimol/B1: 2.48822	Sterimol/B2: 2.81437	Sterimol/B3: 4.22924
Sterimol/B4: 6.69275	Sterimol/L: 16.6367

Surface and Volume Properties
Accessible surface: 501.541	Positive charged surface: 273.114	Negative charged surface: 228.426	Volume: 244.875
Hydrophobic surface: 271.891	Hydrophilic surface: 229.65

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.