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TYGER-ZINC01437479

MMsINC code: MMs03950095

Type: Neutral
Formula: C₇H₆F₂N₂

SMILES:

Fc1cc(F)ccc1C(N)=N

InChI:

InChI=1/C7H6F2N2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H3,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3494 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.135 g/mol	logS: -2.42772	SlogP: 1.24887	Reactive groups: 0

Topological Properties
Globularity: 0.000855496	Sterimol/B1: 2.10679	Sterimol/B2: 2.16237	Sterimol/B3: 2.47415
Sterimol/B4: 5.28838	Sterimol/L: 10.1517

Surface and Volume Properties
Accessible surface: 304.914	Positive charged surface: 153.006	Negative charged surface: 151.909	Volume: 130
Hydrophobic surface: 192.926	Hydrophilic surface: 111.988

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03950096
TYGER-ZINC01437479