MMsINC Database Search


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MMsINC code: MMs02894046

Type: Neutral
Formula: C₁₉H₁₄ClF₃N₃O+

SMILES:

Clc1cc(ccc1)-c1nc[n+](cc1)CC(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C19H13ClF3N3O/c20-15-5-1-3-13(9-15)17-7-8-26(12-24-17)11-18(27)25-16-6-2-4-14(10-16)19(21,22)23/h1-10,12H,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.068 kcal/mol

Physical Properties
Molecular Weight: 392.788 g/mol	logS: -6.33981	SlogP: 4.9249	Reactive groups: 0

Topological Properties
Globularity: 0.0625016	Sterimol/B1: 3.02691	Sterimol/B2: 3.57167	Sterimol/B3: 5.37819
Sterimol/B4: 5.9549	Sterimol/L: 19.2581

Surface and Volume Properties
Accessible surface: 621.022	Positive charged surface: 285.585	Negative charged surface: 329.901	Volume: 328.375
Hydrophobic surface: 427.782	Hydrophilic surface: 193.24

Pharmacophoric Properties
Hydrogen bond donors: 1	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.