MMsINC Database Search


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MMsINC code: MMs00477806

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(CC)C(=O)NC(=O)N(Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C16H17N3O3/c1-2-22-16(21)18-15(20)19(14-10-6-7-11-17-14)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8861 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.93456	SlogP: 3.2207	Reactive groups: 0

Topological Properties
Globularity: 0.13997	Sterimol/B1: 3.21957	Sterimol/B2: 4.87126	Sterimol/B3: 4.93275
Sterimol/B4: 7.06225	Sterimol/L: 14.9112

Surface and Volume Properties
Accessible surface: 562.572	Positive charged surface: 363.808	Negative charged surface: 198.764	Volume: 287.5
Hydrophobic surface: 453.405	Hydrophilic surface: 109.167

Pharmacophoric Properties
Hydrogen bond donors: 1	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.