MMsINC Database Search


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MMsINC code: MMs01377372

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)CC#N)cc1)CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C19H17N3O4/c1-13-3-2-4-16(11-13)22-18(24)12-26-19(25)14-5-7-15(8-6-14)21-17(23)9-10-20/h2-8,11H,9,12H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4835 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -4.69834	SlogP: 2.6427	Reactive groups: 0

Topological Properties
Globularity: 0.0140755	Sterimol/B1: 2.27762	Sterimol/B2: 4.11471	Sterimol/B3: 4.5024
Sterimol/B4: 4.56754	Sterimol/L: 22.6889

Surface and Volume Properties
Accessible surface: 646.533	Positive charged surface: 384.246	Negative charged surface: 262.286	Volume: 328.75
Hydrophobic surface: 436.863	Hydrophilic surface: 209.67

Pharmacophoric Properties
Hydrogen bond donors: 2	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.