MMsINC Database Search


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MMsINC code: MMs00399441

Type: Neutral
Formula: C₁₄H₁₂Cl₃N₂O+

SMILES:

Clc1cc(Cl)cc(Cl)c1NC(=O)C[n+]1cc(ccc1)C

InChI:

InChI=1/C14H11Cl3N2O/c1-9-3-2-4-19(7-9)8-13(20)18-14-11(16)5-10(15)6-12(14)17/h2-7H,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.698 kcal/mol

Physical Properties
Molecular Weight: 330.622 g/mol	logS: -4.35613	SlogP: 4.14782	Reactive groups: 0

Topological Properties
Globularity: 0.0938036	Sterimol/B1: 2.84056	Sterimol/B2: 3.53879	Sterimol/B3: 4.22566
Sterimol/B4: 6.55909	Sterimol/L: 15.3413

Surface and Volume Properties
Accessible surface: 538.018	Positive charged surface: 243.51	Negative charged surface: 294.508	Volume: 280.75
Hydrophobic surface: 474.727	Hydrophilic surface: 63.291

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