MMsINC Database Search


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

MMsINC code: MMs01712058

Type: Tautomer
Formula: C₁₄H₁₂F₂N₂

SMILES:

Fc1cc(N\C(=N/C)\c2ccccc2)ccc1F

InChI:

InChI=1/C14H12F2N2/c1-17-14(10-5-3-2-4-6-10)18-11-7-8-12(15)13(16)9-11/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.335 kcal/mol

Physical Properties
Molecular Weight: 246.26 g/mol	logS: -4.0396	SlogP: 3.4533	Reactive groups: 0

Topological Properties
Globularity: 0.143587	Sterimol/B1: 1.99946	Sterimol/B2: 3.32162	Sterimol/B3: 3.53085
Sterimol/B4: 8.97614	Sterimol/L: 11.2874

Surface and Volume Properties
Accessible surface: 442.444	Positive charged surface: 253.845	Negative charged surface: 188.599	Volume: 226.375
Hydrophobic surface: 419.121	Hydrophilic surface: 23.323

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:

MMs01712057
ENAMINE-ZINC06904397