MMsINC Database Search


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MMsINC code: MMs03001919

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O=C(N(CC(=O)NC)CC(=O)NC)c1ccccc1

InChI:

InChI=1/C13H17N3O3/c1-14-11(17)8-16(9-12(18)15-2)13(19)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0089 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -1.77016	SlogP: -0.3792	Reactive groups: 0

Topological Properties
Globularity: 0.0815137	Sterimol/B1: 2.49149	Sterimol/B2: 4.0829	Sterimol/B3: 5.19999
Sterimol/B4: 6.47264	Sterimol/L: 14.1854

Surface and Volume Properties
Accessible surface: 497.775	Positive charged surface: 357.887	Negative charged surface: 139.888	Volume: 252
Hydrophobic surface: 372.892	Hydrophilic surface: 124.883

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.