MMsINC Database Search


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MMsINC code: MMs03698611

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

o1cccc1CNC(=O)CCCc1nc(O)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9915 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.72631	SlogP: 2.83387	Reactive groups: 0

Topological Properties
Globularity: 0.0334221	Sterimol/B1: 2.57239	Sterimol/B2: 3.76039	Sterimol/B3: 4.31448
Sterimol/B4: 5.28519	Sterimol/L: 19.8404

Surface and Volume Properties
Accessible surface: 590.845	Positive charged surface: 353.434	Negative charged surface: 231.876	Volume: 295.875
Hydrophobic surface: 434.221	Hydrophilic surface: 156.624

Pharmacophoric Properties
Hydrogen bond donors: 2	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.