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MMsINC code: MMs00123018

Type: Neutral
Formula: C₁₄H₁₁ClFN₂+

SMILES:

Clc1cccc(F)c1Cn1c2c([nH+]c1)cccc2

InChI:

InChI=1/C14H10ClFN2/c15-11-4-3-5-12(16)10(11)8-18-9-17-13-6-1-2-7-14(13)18/h1-7,9H,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8235 kcal/mol

Physical Properties
Molecular Weight: 261.707 g/mol	logS: -4.47137	SlogP: 3.5626	Reactive groups: 0

Topological Properties
Globularity: 0.15433	Sterimol/B1: 2.80086	Sterimol/B2: 3.21673	Sterimol/B3: 4.51183
Sterimol/B4: 6.25856	Sterimol/L: 11.9885

Surface and Volume Properties
Accessible surface: 441.074	Positive charged surface: 244.775	Negative charged surface: 196.299	Volume: 237.25
Hydrophobic surface: 376.053	Hydrophilic surface: 65.021

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

MMs00123019
ASINEX-ZINC00352865