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APOLLO-ZINC02575005

MMsINC code: MMs00054991

Type: Tautomer
Formula: C₈H₉ClFN

SMILES:

Clc1c(CN)c(F)ccc1C

InChI:

InChI=1/C8H9ClFN/c1-5-2-3-7(10)6(4-11)8(5)9/h2-3H,4,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9675 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.618 g/mol	logS: -2.23954	SlogP: 2.51262	Reactive groups: 0

Topological Properties
Globularity: 0.0749669	Sterimol/B1: 2.62285	Sterimol/B2: 2.74681	Sterimol/B3: 3.42838
Sterimol/B4: 5.6422	Sterimol/L: 10.0129

Surface and Volume Properties
Accessible surface: 342.341	Positive charged surface: 187.976	Negative charged surface: 154.365	Volume: 155.625
Hydrophobic surface: 273.475	Hydrophilic surface: 68.866

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00054990
APOLLO-ZINC02575005