MMsINC Database Search


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MMsINC code: MMs03001548

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

OCCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1cccnc1

InChI:

InChI=1/C17H17N3O3/c21-10-9-19-17(23)15(11-13-5-4-8-18-12-13)20-16(22)14-6-2-1-3-7-14/h1-8,11-12,21H,9-10H2,(H,19,23)(H,20,22)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.286 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.58217	SlogP: 0.961	Reactive groups: 0

Topological Properties
Globularity: 0.0691086	Sterimol/B1: 3.51809	Sterimol/B2: 3.72181	Sterimol/B3: 4.50112
Sterimol/B4: 5.53929	Sterimol/L: 16.4199

Surface and Volume Properties
Accessible surface: 554.86	Positive charged surface: 369.333	Negative charged surface: 185.526	Volume: 296.5
Hydrophobic surface: 430.247	Hydrophilic surface: 124.613

Pharmacophoric Properties
Hydrogen bond donors: 3	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.