MMsINC Database Search


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MMsINC code: MMs00264923

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

o1cccc1C1CC(=O)c2c(nc(nc2)Nc2cc(ccc2)C)C1

InChI:

InChI=1/C19H17N3O2/c1-12-4-2-5-14(8-12)21-19-20-11-15-16(22-19)9-13(10-17(15)23)18-6-3-7-24-18/h2-8,11,13H,9-10H2,1H3,(H,20,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.852 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.96284	SlogP: 4.03429	Reactive groups: 0

Topological Properties
Globularity: 0.0338136	Sterimol/B1: 2.92668	Sterimol/B2: 2.95011	Sterimol/B3: 3.99481
Sterimol/B4: 6.48217	Sterimol/L: 18.1242

Surface and Volume Properties
Accessible surface: 573.755	Positive charged surface: 350.832	Negative charged surface: 222.924	Volume: 306.5
Hydrophobic surface: 481.128	Hydrophilic surface: 92.627

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