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PUBCHEM-ZINC01437474

MMsINC code: MMs02805601

Type: Neutral
Formula: C₇H₆F₂N₂

SMILES:

Fc1c(cccc1F)C(N)=N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0833 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: 0.000881041	Sterimol/B1: 2.10651	Sterimol/B2: 2.16027	Sterimol/B3: 2.48697
Sterimol/B4: 5.3357	Sterimol/L: 9.88148

Surface and Volume Properties
Accessible surface: 306.993	Positive charged surface: 154.104	Negative charged surface: 152.888	Volume: 132.25
Hydrophobic surface: 195.005	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

MMs02805602
PUBCHEM-ZINC01437474