MMsINC Database Search


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MMsINC code: MMs02301410

Type: Neutral
Formula: C₁₆H₁₂ClN₂O+

SMILES:

Clc1ccc(cc1)C(=O)C[n+]1c2c(ncc1)cccc2

InChI:

InChI=1/C16H12ClN2O/c17-13-7-5-12(6-8-13)16(20)11-19-10-9-18-14-3-1-2-4-15(14)19/h1-10H,11H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6791 kcal/mol

Physical Properties
Molecular Weight: 283.738 g/mol	logS: -3.38724	SlogP: 3.325	Reactive groups: 0

Topological Properties
Globularity: 0.0935083	Sterimol/B1: 2.74431	Sterimol/B2: 3.5965	Sterimol/B3: 3.84347
Sterimol/B4: 7.08034	Sterimol/L: 15.674

Surface and Volume Properties
Accessible surface: 494.976	Positive charged surface: 259.939	Negative charged surface: 235.037	Volume: 261.375
Hydrophobic surface: 429.527	Hydrophilic surface: 65.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.