MMsINC Database Search


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MMsINC code: MMs00727139

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O=C(C)c1ccc(NC(=O)Nc2cc(NC(=O)C)ccc2)cc1

InChI:

InChI=1/C17H17N3O3/c1-11(21)13-6-8-14(9-7-13)19-17(23)20-16-5-3-4-15(10-16)18-12(2)22/h3-10H,1-2H3,(H,18,22)(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2862 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.77377	SlogP: 3.4916	Reactive groups: 0

Topological Properties
Globularity: 0.0158724	Sterimol/B1: 2.18788	Sterimol/B2: 3.26223	Sterimol/B3: 4.06072
Sterimol/B4: 6.40758	Sterimol/L: 17.3399

Surface and Volume Properties
Accessible surface: 569.504	Positive charged surface: 336.095	Negative charged surface: 233.409	Volume: 295.75
Hydrophobic surface: 413.708	Hydrophilic surface: 155.796

Pharmacophoric Properties
Hydrogen bond donors: 3	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.