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APOLLO-ZINC02560211

MMsINC code: MMs00053828

Type: Tautomer
Formula: C₇H₆F₃N

SMILES:

Fc1cc(F)cc(F)c1CN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.00299 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: 0.0808094	Sterimol/B1: 2.53829	Sterimol/B2: 2.57028	Sterimol/B3: 2.86244
Sterimol/B4: 5.14993	Sterimol/L: 10.0522

Surface and Volume Properties
Accessible surface: 311.11	Positive charged surface: 161.35	Negative charged surface: 149.76	Volume: 129.625
Hydrophobic surface: 239.638	Hydrophilic surface: 71.472

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:

MMs00053827
APOLLO-ZINC02560211