MMsINC Database Search


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MMsINC code: MMs02579488

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O(C)c1cc(OC)ccc1NC(=O)CN1C(=CC(=NC1=O)C)C

InChI:

InChI=1/C16H19N3O4/c1-10-7-11(2)19(16(21)17-10)9-15(20)18-13-6-5-12(22-3)8-14(13)23-4/h5-8H,9H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4935 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.97132	SlogP: 2.4426	Reactive groups: 0

Topological Properties
Globularity: 0.0718782	Sterimol/B1: 3.39946	Sterimol/B2: 3.6401	Sterimol/B3: 4.74854
Sterimol/B4: 7.32349	Sterimol/L: 16.3656

Surface and Volume Properties
Accessible surface: 573.629	Positive charged surface: 402.266	Negative charged surface: 171.364	Volume: 296.625
Hydrophobic surface: 458.239	Hydrophilic surface: 115.39

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.