MMsINC Database Search


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MMsINC code: MMs00059154

Type: Neutral
Formula: C₉H₆F₂N₂

SMILES:

Fc1cccc(F)c1-c1n[nH]cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4446 kcal/mol

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

Topological Properties
Globularity: 3.56831e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09988	Sterimol/B3: 3.72426
Sterimol/B4: 4.01846	Sterimol/L: 11.3541

Surface and Volume Properties
Accessible surface: 338.716	Positive charged surface: 172.035	Negative charged surface: 166.681	Volume: 154.375
Hydrophobic surface: 250.025	Hydrophilic surface: 88.691

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.