MMsINC Database Search


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MMsINC code: MMs01293976

Type: Neutral
Formula: C₂₀H₁₃FN₂

SMILES:

Fc1ccc(cc1)\C=N\c1nccc2c1ccc1c2cccc1

InChI:

InChI=1/C20H13FN2/c21-16-8-5-14(6-9-16)13-23-20-19-10-7-15-3-1-2-4-17(15)18(19)11-12-22-20/h1-13H/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6952 kcal/mol

Physical Properties
Molecular Weight: 300.336 g/mol	logS: -6.41348	SlogP: 5.2777	Reactive groups: 0

Topological Properties
Globularity: 2.53505e-07	Sterimol/B1: 2.09779	Sterimol/B2: 2.10317	Sterimol/B3: 3.2218
Sterimol/B4: 6.83204	Sterimol/L: 17.2302

Surface and Volume Properties
Accessible surface: 539.869	Positive charged surface: 279.082	Negative charged surface: 238.645	Volume: 292.5
Hydrophobic surface: 506.142	Hydrophilic surface: 33.727

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.