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MMsINC code: MMs00305031

Type: Tautomer
Formula: C₁₃H₁₇N₃O₃

SMILES:

Oc1cc(ccc1)\C=N\NC(=O)CC(=O)NC(C)C

InChI:

InChI=1/C13H17N3O3/c1-9(2)15-12(18)7-13(19)16-14-8-10-4-3-5-11(17)6-10/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)=61.6009 kcal/mol

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

Topological Properties
Globularity: 0.0184401	Sterimol/B1: 2.46015	Sterimol/B2: 3.23753	Sterimol/B3: 4.08085
Sterimol/B4: 4.6545	Sterimol/L: 18.5127

Surface and Volume Properties
Accessible surface: 540.787	Positive charged surface: 358.187	Negative charged surface: 182.6	Volume: 254.75
Hydrophobic surface: 328.646	Hydrophilic surface: 212.141

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:

MMs00305027
ASINEX-ZINC04117878