MMsINC Database Search


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MMsINC code: MMs00284580

Type: Tautomer
Formula: C₁₃H₁₇N₃O₃

SMILES:

Oc1ccccc1\C=N\NC(=O)CC(=O)NC(C)C

InChI:

InChI=1/C13H17N3O3/c1-9(2)15-12(18)7-13(19)16-14-8-10-5-3-4-6-11(10)17/h3-6,8-9,17H,7H2,1-2H3,(H,15,18)(H,16,19)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3915 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -2.11721	SlogP: 0.757	Reactive groups: 0

Topological Properties
Globularity: 0.0188592	Sterimol/B1: 2.43621	Sterimol/B2: 3.40894	Sterimol/B3: 4.0581
Sterimol/B4: 4.42389	Sterimol/L: 18.0109

Surface and Volume Properties
Accessible surface: 533.201	Positive charged surface: 359.7	Negative charged surface: 173.501	Volume: 255
Hydrophobic surface: 342.365	Hydrophilic surface: 190.836

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

search links for this molecule:

Parent related molecule:

MMs00284576
ASINEX-ZINC03057840