MMsINC Database Search


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MMsINC code: MMs01405513

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)NC(=O)c1n(ccc1)C

InChI:

InChI=1/C19H17N3O4/c1-12-10-14(13-6-3-4-7-15(13)20-12)19(25)26-11-17(23)21-18(24)16-8-5-9-22(16)2/h3-10H,11H2,1-2H3,(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2609 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -3.48647	SlogP: 2.35432	Reactive groups: 0

Topological Properties
Globularity: 0.00462882	Sterimol/B1: 1.969	Sterimol/B2: 2.51632	Sterimol/B3: 2.62075
Sterimol/B4: 8.81013	Sterimol/L: 19.425

Surface and Volume Properties
Accessible surface: 623.071	Positive charged surface: 376.293	Negative charged surface: 241.735	Volume: 326
Hydrophobic surface: 477.023	Hydrophilic surface: 146.048

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.