MMsINC Database Search


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MMsINC code: MMs00598230

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O(C)c1cc(OC)ccc1NC(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C15H17N3O3/c1-10-5-4-6-14(16-10)18-15(19)17-12-8-7-11(20-2)9-13(12)21-3/h4-9H,1-3H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5256 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.71932	SlogP: 3.05122	Reactive groups: 0

Topological Properties
Globularity: 0.0241077	Sterimol/B1: 2.3773	Sterimol/B2: 2.56174	Sterimol/B3: 3.41969
Sterimol/B4: 8.11878	Sterimol/L: 15.4084

Surface and Volume Properties
Accessible surface: 547.362	Positive charged surface: 401.458	Negative charged surface: 145.904	Volume: 274.625
Hydrophobic surface: 460.876	Hydrophilic surface: 86.486

Pharmacophoric Properties
Hydrogen bond donors: 2	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.