MMsINC Database Search


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MMsINC code: MMs02246913

Type: Neutral
Formula: C₁₃H₉F₂N

SMILES:

Fc1cc(N)c-2c(c1)Cc1cc(F)ccc1-2

InChI:

InChI=1/C13H9F2N/c14-9-1-2-11-7(4-9)3-8-5-10(15)6-12(16)13(8)11/h1-2,4-6H,3,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2771 kcal/mol

Physical Properties
Molecular Weight: 217.218 g/mol	logS: -4.59298	SlogP: 3.11817	Reactive groups: 0

Topological Properties
Globularity: 0.0099446	Sterimol/B1: 2.37888	Sterimol/B2: 2.37901	Sterimol/B3: 3.2183
Sterimol/B4: 5.34949	Sterimol/L: 12.5479

Surface and Volume Properties
Accessible surface: 390.039	Positive charged surface: 199.059	Negative charged surface: 179.184	Volume: 194.5
Hydrophobic surface: 344.755	Hydrophilic surface: 45.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.