MMsINC Database Search


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MMsINC code: MMs02002038

Type: Neutral
Formula: C₂₀H₁₄Cl₂N₃O+

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1[n+]2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C20H13Cl2N3O/c21-14-9-10-15(16(22)12-14)20(26)24-19-18(13-6-2-1-3-7-13)23-17-8-4-5-11-25(17)19/h1-12H,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.302 kcal/mol

Physical Properties
Molecular Weight: 383.258 g/mol	logS: -7.72791	SlogP: 4.9795	Reactive groups: 0

Topological Properties
Globularity: 0.0813046	Sterimol/B1: 2.49817	Sterimol/B2: 3.81964	Sterimol/B3: 4.03475
Sterimol/B4: 10.9303	Sterimol/L: 15.7555

Surface and Volume Properties
Accessible surface: 607.514	Positive charged surface: 287.947	Negative charged surface: 319.567	Volume: 338
Hydrophobic surface: 537.682	Hydrophilic surface: 69.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.