MMsINC Database Search


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MMsINC code: MMs01297352

Type: Neutral
Formula: C₁₁H₉FN₂

SMILES:

Fc1ccc(\N=C\c2[nH]ccc2)cc1

InChI:

InChI=1/C11H9FN2/c12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11/h1-8,13H/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8236 kcal/mol

Physical Properties
Molecular Weight: 188.205 g/mol	logS: -2.20074	SlogP: 2.9044	Reactive groups: 0

Topological Properties
Globularity: 0.0250917	Sterimol/B1: 2.3889	Sterimol/B2: 2.83953	Sterimol/B3: 3.21968
Sterimol/B4: 4.15022	Sterimol/L: 13.8663

Surface and Volume Properties
Accessible surface: 399.293	Positive charged surface: 209.703	Negative charged surface: 189.59	Volume: 182
Hydrophobic surface: 323.662	Hydrophilic surface: 75.631

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.