MMsINC Database Search


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MMsINC code: MMs00498155

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O(N1C(C)(C)C(=CC1(C)C)C(=O)N)C(=O)c1ccncc1

InChI:

InChI=1/C15H19N3O3/c1-14(2)9-11(12(16)19)15(3,4)18(14)21-13(20)10-5-7-17-8-6-10/h5-9H,1-4H3,(H2,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8645 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.53299	SlogP: 1.4379	Reactive groups: 0

Topological Properties
Globularity: 0.158844	Sterimol/B1: 2.35393	Sterimol/B2: 2.83174	Sterimol/B3: 5.01353
Sterimol/B4: 6.86755	Sterimol/L: 15.1872

Surface and Volume Properties
Accessible surface: 502.963	Positive charged surface: 335.895	Negative charged surface: 167.068	Volume: 279.125
Hydrophobic surface: 301.125	Hydrophilic surface: 201.838

Pharmacophoric Properties
Hydrogen bond donors: 1	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.