MMsINC Database Search


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MMsINC code: MMs01571841

Type: Neutral
Formula: C₁₁H₈F₂N₂

SMILES:

Fc1cc(\N=C\c2[nH]ccc2)ccc1F

InChI:

InChI=1/C11H8F2N2/c12-10-4-3-8(6-11(10)13)15-7-9-2-1-5-14-9/h1-7,14H/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4114 kcal/mol

Physical Properties
Molecular Weight: 206.195 g/mol	logS: -2.49572	SlogP: 3.0435	Reactive groups: 0

Topological Properties
Globularity: 0.0253555	Sterimol/B1: 2.39623	Sterimol/B2: 2.82687	Sterimol/B3: 3.43862
Sterimol/B4: 4.18682	Sterimol/L: 13.8653

Surface and Volume Properties
Accessible surface: 404.858	Positive charged surface: 200.231	Negative charged surface: 204.627	Volume: 185.25
Hydrophobic surface: 329.226	Hydrophilic surface: 75.632

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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Ions/Tautomers related molecules: no related molecules available.