MMsINC Database Search


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MMsINC code: MMs02689385

Type: Neutral
Formula: C₁₄H₁₁ClFN₂+

SMILES:

Clc1ccc2[n+](cc(n2C)-c2ccc(F)cc2)c1

InChI:

InChI=1/C14H11ClFN2/c1-17-13(10-2-5-12(16)6-3-10)9-18-8-11(15)4-7-14(17)18/h2-9H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.842 kcal/mol

Physical Properties
Molecular Weight: 261.707 g/mol	logS: -4.90136	SlogP: 3.5825	Reactive groups: 0

Topological Properties
Globularity: 0.0129374	Sterimol/B1: 2.0729	Sterimol/B2: 2.13592	Sterimol/B3: 2.65778
Sterimol/B4: 6.3912	Sterimol/L: 15.0648

Surface and Volume Properties
Accessible surface: 451.22	Positive charged surface: 252.598	Negative charged surface: 198.623	Volume: 234.625
Hydrophobic surface: 385.718	Hydrophilic surface: 65.502

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