MMsINC Database Search


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MMsINC code: MMs00188963

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)COc2ccccc2C)cc1

InChI:

InChI=1/C21H17N3O3/c1-14-5-2-3-6-17(14)26-13-19(25)23-16-10-8-15(9-11-16)21-24-20-18(27-21)7-4-12-22-20/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)=107.135 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -7.35931	SlogP: 4.21572	Reactive groups: 0

Topological Properties
Globularity: 0.00900471	Sterimol/B1: 2.29176	Sterimol/B2: 2.56842	Sterimol/B3: 3.2948
Sterimol/B4: 7.19488	Sterimol/L: 22.193

Surface and Volume Properties
Accessible surface: 643.145	Positive charged surface: 393.25	Negative charged surface: 249.894	Volume: 337.75
Hydrophobic surface: 535.273	Hydrophilic surface: 107.872

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.