MMsINC Database Search


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MMsINC code: MMs01734359

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C15H17N3O3/c1-9-7-10(2)17-15(16-9)18-14(19)11-5-6-12(20-3)13(8-11)21-4/h5-8H,1-4H3,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4705 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -3.58701	SlogP: 2.36294	Reactive groups: 0

Topological Properties
Globularity: 0.00967541	Sterimol/B1: 2.51223	Sterimol/B2: 2.51489	Sterimol/B3: 2.80796
Sterimol/B4: 7.26398	Sterimol/L: 16.2394

Surface and Volume Properties
Accessible surface: 553.766	Positive charged surface: 403.387	Negative charged surface: 150.379	Volume: 276.5
Hydrophobic surface: 468.359	Hydrophilic surface: 85.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.