MMsINC Database Search


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MMsINC code: MMs01637324

Type: Neutral
Formula: C₁₃H₁₅N₃O₅

SMILES:

O(C(=O)CNC(=O)c1ccc(cc1)C)CC(=O)NC(=O)N

InChI:

InChI=1/C13H15N3O5/c1-8-2-4-9(5-3-8)12(19)15-6-11(18)21-7-10(17)16-13(14)20/h2-5H,6-7H2,1H3,(H,15,19)(H3,14,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9727 kcal/mol

Physical Properties
Molecular Weight: 293.279 g/mol	logS: -2.92019	SlogP: -0.53708	Reactive groups: 1

Topological Properties
Globularity: 0.00481526	Sterimol/B1: 2.37796	Sterimol/B2: 2.51212	Sterimol/B3: 2.62334
Sterimol/B4: 5.59865	Sterimol/L: 20.1353

Surface and Volume Properties
Accessible surface: 554.305	Positive charged surface: 340.279	Negative charged surface: 214.026	Volume: 262.125
Hydrophobic surface: 294.408	Hydrophilic surface: 259.897

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.