MMsINC Database Search


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MMsINC code: MMs00828932

Type: Neutral
Formula: C₁₇H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)CC(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C17H13ClN2O/c18-14-8-6-12(7-9-14)11-16(21)20-15-5-1-3-13-4-2-10-19-17(13)15/h1-10H,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8479 kcal/mol

Physical Properties
Molecular Weight: 296.757 g/mol	logS: -4.73917	SlogP: 4.06937	Reactive groups: 0

Topological Properties
Globularity: 0.0524379	Sterimol/B1: 2.53974	Sterimol/B2: 3.62054	Sterimol/B3: 3.7847
Sterimol/B4: 7.02086	Sterimol/L: 17.0654

Surface and Volume Properties
Accessible surface: 532.81	Positive charged surface: 290.309	Negative charged surface: 237.004	Volume: 275
Hydrophobic surface: 484.561	Hydrophilic surface: 48.249

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.