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APOLLO-ZINC02560210

MMsINC code: MMs00053826

Type: Tautomer
Formula: C₇H₆F₃N

SMILES:

Fc1cc(F)c(F)cc1CN

InChI:

InChI=1/C7H6F3N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H,3,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5943 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.126 g/mol	logS: -1.93474	SlogP: 1.829	Reactive groups: 0

Topological Properties
Globularity: 0.0680346	Sterimol/B1: 2.48043	Sterimol/B2: 2.66145	Sterimol/B3: 2.89078
Sterimol/B4: 5.03614	Sterimol/L: 10.0371

Surface and Volume Properties
Accessible surface: 308.499	Positive charged surface: 159.386	Negative charged surface: 149.113	Volume: 128.625
Hydrophobic surface: 238.731	Hydrophilic surface: 69.768

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:

MMs00053825
APOLLO-ZINC02560210