MMsINC Database Search


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MMsINC code: MMs00190870

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)COc2ccccc2)ccc1C

InChI:

InChI=1/C21H17N3O3/c1-14-9-10-15(23-19(25)13-26-16-6-3-2-4-7-16)12-17(14)21-24-20-18(27-21)8-5-11-22-20/h2-12H,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.936 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -7.67276	SlogP: 4.21572	Reactive groups: 0

Topological Properties
Globularity: 0.0255036	Sterimol/B1: 2.59363	Sterimol/B2: 3.35232	Sterimol/B3: 4.09582
Sterimol/B4: 8.71964	Sterimol/L: 18.8616

Surface and Volume Properties
Accessible surface: 648.702	Positive charged surface: 386.652	Negative charged surface: 262.05	Volume: 339.25
Hydrophobic surface: 540.379	Hydrophilic surface: 108.323

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.