MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

APOLLO-ZINC02382054

MMsINC code: MMs00051723

Type: Tautomer
Formula: C₈H₉F₂N

SMILES:

Fc1c(CN)c(F)ccc1C

InChI:

InChI=1/C8H9F2N/c1-5-2-3-7(9)6(4-11)8(5)10/h2-3H,4,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9343 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 157.163 g/mol	logS: -1.80023	SlogP: 1.99832	Reactive groups: 0

Topological Properties
Globularity: 0.0747975	Sterimol/B1: 2.50025	Sterimol/B2: 2.61773	Sterimol/B3: 2.74768
Sterimol/B4: 5.63998	Sterimol/L: 10.0141

Surface and Volume Properties
Accessible surface: 332.931	Positive charged surface: 201.302	Negative charged surface: 131.629	Volume: 143.875
Hydrophobic surface: 261.321	Hydrophilic surface: 71.61

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

search links for this molecule:

Parent related molecule:

MMs00051722
APOLLO-ZINC02382054