MMsINC Database Search


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MMsINC code: MMs01307669

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O(C)c1c(OC)cc(NC(=O)NCc2ccncc2)cc1OC

InChI:

InChI=1/C16H19N3O4/c1-21-13-8-12(9-14(22-2)15(13)23-3)19-16(20)18-10-11-4-6-17-7-5-11/h4-9H,10H2,1-3H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4433 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.08909	SlogP: 2.6955	Reactive groups: 0

Topological Properties
Globularity: 0.038311	Sterimol/B1: 2.46804	Sterimol/B2: 2.84426	Sterimol/B3: 4.10157
Sterimol/B4: 9.1544	Sterimol/L: 17.6309

Surface and Volume Properties
Accessible surface: 594.053	Positive charged surface: 490.079	Negative charged surface: 103.974	Volume: 301.125
Hydrophobic surface: 491.398	Hydrophilic surface: 102.655

Pharmacophoric Properties
Hydrogen bond donors: 2	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.