MMsINC Database Search


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MMsINC code: MMs01481781

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O(C(=O)c1ccncc1)CC(=O)Nc1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C17H17N3O4/c1-20(2)16(22)12-3-5-14(6-4-12)19-15(21)11-24-17(23)13-7-9-18-10-8-13/h3-10H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.417 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -2.54504	SlogP: 1.5789	Reactive groups: 0

Topological Properties
Globularity: 0.0237413	Sterimol/B1: 3.1158	Sterimol/B2: 3.4037	Sterimol/B3: 3.75261
Sterimol/B4: 6.32911	Sterimol/L: 19.8374

Surface and Volume Properties
Accessible surface: 593.465	Positive charged surface: 424.04	Negative charged surface: 169.424	Volume: 304.875
Hydrophobic surface: 457.122	Hydrophilic surface: 136.343

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.