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TYGER-ZINC01443069

MMsINC code: MMs03950216

Type: Neutral
Formula: C₇H₇FN₂

SMILES:

Fc1cc(ccc1)C(N)=N

InChI:

InChI=1/C7H7FN2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H3,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3882 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.145 g/mol	logS: -2.13274	SlogP: 1.10977	Reactive groups: 0

Topological Properties
Globularity: 2.2616e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09851	Sterimol/B3: 2.62363
Sterimol/B4: 5.11661	Sterimol/L: 9.8703

Surface and Volume Properties
Accessible surface: 300.107	Positive charged surface: 153.154	Negative charged surface: 146.953	Volume: 129.5
Hydrophobic surface: 189.37	Hydrophilic surface: 110.737

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

MMs03950217
TYGER-ZINC01443069