MMsINC Database Search


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MMsINC code: MMs00059155

Type: Neutral
Formula: C₉H₆F₂N₂

SMILES:

Fc1cc(ccc1F)-c1n[nH]cc1

InChI:

InChI=1/C9H6F2N2/c10-7-2-1-6(5-8(7)11)9-3-4-12-13-9/h1-5H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4399 kcal/mol

Physical Properties
Molecular Weight: 180.157 g/mol	logS: -2.80606	SlogP: 2.3549	Reactive groups: 0

Topological Properties
Globularity: 2.31497e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0995	Sterimol/B3: 2.44253
Sterimol/B4: 5.15255	Sterimol/L: 11.6231

Surface and Volume Properties
Accessible surface: 341.831	Positive charged surface: 158.497	Negative charged surface: 183.334	Volume: 154.125
Hydrophobic surface: 250.797	Hydrophilic surface: 91.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.