MMsINC Database Search


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MMsINC code: MMs00116608

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

o1c2c(nc1-c1ccc(NC(=O)C3CC3)cc1)cccc2

InChI:

InChI=1/C17H14N2O2/c20-16(11-5-6-11)18-13-9-7-12(8-10-13)17-19-14-3-1-2-4-15(14)21-17/h1-4,7-11H,5-6H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7002 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -5.2115	SlogP: 3.8433	Reactive groups: 0

Topological Properties
Globularity: 0.0168203	Sterimol/B1: 2.9212	Sterimol/B2: 3.11059	Sterimol/B3: 3.27923
Sterimol/B4: 5.19157	Sterimol/L: 18.1744

Surface and Volume Properties
Accessible surface: 537.353	Positive charged surface: 309.973	Negative charged surface: 227.379	Volume: 268.75
Hydrophobic surface: 414.258	Hydrophilic surface: 123.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.