MMsINC Database Search


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MMsINC code: MMs02088478

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(CC)c1nnc(cc1)-c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C19H17N3O2/c1-2-24-18-13-12-17(21-22-18)14-8-10-16(11-9-14)20-19(23)15-6-4-3-5-7-15/h3-13H,2H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1935 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.17358	SlogP: 3.7946	Reactive groups: 0

Topological Properties
Globularity: 0.00828978	Sterimol/B1: 2.54003	Sterimol/B2: 2.7519	Sterimol/B3: 2.88698
Sterimol/B4: 5.19567	Sterimol/L: 21.21

Surface and Volume Properties
Accessible surface: 602.741	Positive charged surface: 337.713	Negative charged surface: 259.837	Volume: 310.75
Hydrophobic surface: 493.977	Hydrophilic surface: 108.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.