MMsINC Database Search


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MMsINC code: MMs02197177

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O(C(=O)c1nc(ccc1)C(=O)Nc1cc2c(nc1)cccc2)C(C)C

InChI:

InChI=1/C19H17N3O3/c1-12(2)25-19(24)17-9-5-8-16(22-17)18(23)21-14-10-13-6-3-4-7-15(13)20-11-14/h3-12H,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.423 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.02726	SlogP: 3.4473	Reactive groups: 0

Topological Properties
Globularity: 0.0294547	Sterimol/B1: 2.0715	Sterimol/B2: 2.92946	Sterimol/B3: 4.68381
Sterimol/B4: 8.43947	Sterimol/L: 17.2825

Surface and Volume Properties
Accessible surface: 621.172	Positive charged surface: 374.033	Negative charged surface: 241.721	Volume: 319
Hydrophobic surface: 459.251	Hydrophilic surface: 161.921

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.