MMsINC Database Search


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MMsINC code: MMs00054975

Type: Neutral
Formula: C₉H₇ClFN

SMILES:

Clc1ccc(C)c(F)c1CC#N

InChI:

InChI=1/C9H7ClFN/c1-6-2-3-8(10)7(4-5-12)9(6)11/h2-3H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2775 kcal/mol

Physical Properties
Molecular Weight: 183.613 g/mol	logS: -2.98702	SlogP: 2.85357	Reactive groups: 0

Topological Properties
Globularity: 0.0934866	Sterimol/B1: 2.58631	Sterimol/B2: 2.61047	Sterimol/B3: 3.74633
Sterimol/B4: 5.53462	Sterimol/L: 10.1719

Surface and Volume Properties
Accessible surface: 357.282	Positive charged surface: 164.303	Negative charged surface: 192.979	Volume: 164.125
Hydrophobic surface: 283.314	Hydrophilic surface: 73.968

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