MMsINC Database Search


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MMsINC code: MMs00071209

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2cc(NC(=O)C)ccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0569 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.91924	SlogP: 3.86072	Reactive groups: 0

Topological Properties
Globularity: 0.0891794	Sterimol/B1: 2.48105	Sterimol/B2: 3.22263	Sterimol/B3: 4.44358
Sterimol/B4: 9.13016	Sterimol/L: 16.5518

Surface and Volume Properties
Accessible surface: 592.858	Positive charged surface: 311.117	Negative charged surface: 281.741	Volume: 317
Hydrophobic surface: 478.879	Hydrophilic surface: 113.979

Pharmacophoric Properties
Hydrogen bond donors: 2	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.