MMsINC Database Search


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MMsINC code: MMs00548091

Type: Neutral
Formula: C₉H₅FN₂

SMILES:

Fc1cc2c([nH]cc2C#N)cc1

InChI:

InChI=1/C9H5FN2/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4858 kcal/mol

Physical Properties
Molecular Weight: 160.151 g/mol	logS: -2.32069	SlogP: 2.17868	Reactive groups: 0

Topological Properties
Globularity: 3.09954e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09809	Sterimol/B3: 3.80124
Sterimol/B4: 4.52812	Sterimol/L: 10.2507

Surface and Volume Properties
Accessible surface: 332.251	Positive charged surface: 152.715	Negative charged surface: 173.725	Volume: 144.375
Hydrophobic surface: 203.987	Hydrophilic surface: 128.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.