MMsINC Database Search


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MMsINC code: MMs03217627

Type: Neutral
Formula: C₁₂H₇FN₂

SMILES:

Fc1c2c(nccc2)c2ncccc2c1

InChI:

InChI=1/C12H7FN2/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5653 kcal/mol

Physical Properties
Molecular Weight: 198.2 g/mol	logS: -2.85694	SlogP: 2.9221	Reactive groups: 0

Topological Properties
Globularity: 1.27941e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0999	Sterimol/B3: 3.64207
Sterimol/B4: 5.10336	Sterimol/L: 12.0638

Surface and Volume Properties
Accessible surface: 373.09	Positive charged surface: 221.126	Negative charged surface: 140.893	Volume: 181.375
Hydrophobic surface: 335.563	Hydrophilic surface: 37.527

Pharmacophoric Properties
Hydrogen bond donors: 0	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.