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MMsINC code: MMs01684583

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O1CCCOc2c1cc(NC(=O)c1ccc(-n3nccc3)cc1)cc2

InChI:

InChI=1/C19H17N3O3/c23-19(14-3-6-16(7-4-14)22-10-1-9-20-22)21-15-5-8-17-18(13-15)25-12-2-11-24-17/h1,3-10,13H,2,11-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.993 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -3.96015	SlogP: 3.2859	Reactive groups: 0

Topological Properties
Globularity: 0.02415	Sterimol/B1: 2.40117	Sterimol/B2: 3.83248	Sterimol/B3: 4.10732
Sterimol/B4: 4.56297	Sterimol/L: 19.5103

Surface and Volume Properties
Accessible surface: 592.303	Positive charged surface: 369.181	Negative charged surface: 223.122	Volume: 314.75
Hydrophobic surface: 500.57	Hydrophilic surface: 91.733

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.