MMsINC Database Search


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MMsINC code: MMs00109155

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

o1cccc1C1CC(=O)c2c(nc(nc2)NC(=O)c2ccccc2)C1

InChI:

InChI=1/C19H15N3O3/c23-16-10-13(17-7-4-8-25-17)9-15-14(16)11-20-19(21-15)22-18(24)12-5-2-1-3-6-12/h1-8,11,13H,9-10H2,(H,20,21,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2732 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -4.83859	SlogP: 3.23457	Reactive groups: 0

Topological Properties
Globularity: 0.0197036	Sterimol/B1: 3.17015	Sterimol/B2: 3.31922	Sterimol/B3: 3.60662
Sterimol/B4: 6.61437	Sterimol/L: 18.7193

Surface and Volume Properties
Accessible surface: 581.388	Positive charged surface: 331.826	Negative charged surface: 249.561	Volume: 307
Hydrophobic surface: 466.353	Hydrophilic surface: 115.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.