MMsINC Database Search


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MMsINC code: MMs00281096

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)C(=O)NCc1ccncc1

InChI:

InChI=1/C16H17N3O4/c1-22-12-3-4-14(23-2)13(9-12)19-16(21)15(20)18-10-11-5-7-17-8-6-11/h3-9H,10H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9064 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -2.37006	SlogP: 1.6201	Reactive groups: 0

Topological Properties
Globularity: 0.0371703	Sterimol/B1: 2.56866	Sterimol/B2: 3.58788	Sterimol/B3: 3.87099
Sterimol/B4: 9.34293	Sterimol/L: 16.0161

Surface and Volume Properties
Accessible surface: 581.851	Positive charged surface: 437.894	Negative charged surface: 143.958	Volume: 294.25
Hydrophobic surface: 451.641	Hydrophilic surface: 130.21

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.