MMsINC Database Search


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MMsINC code: MMs02900437

Type: Neutral
Formula: C₁₄H₁₀FN₂+

SMILES:

Fc1ccc(cc1)-c1nc2[n+](cc1)cccc2

InChI:

InChI=1/C14H10FN2/c15-12-6-4-11(5-7-12)13-8-10-17-9-2-1-3-14(17)16-13/h1-10H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1172 kcal/mol

Physical Properties
Molecular Weight: 225.246 g/mol	logS: -4.5717	SlogP: 2.6264	Reactive groups: 0

Topological Properties
Globularity: 4.18986e-07	Sterimol/B1: 2.09977	Sterimol/B2: 2.1006	Sterimol/B3: 2.70263
Sterimol/B4: 5.68966	Sterimol/L: 14.436

Surface and Volume Properties
Accessible surface: 430.638	Positive charged surface: 237.829	Negative charged surface: 187.274	Volume: 215.125
Hydrophobic surface: 371.31	Hydrophilic surface: 59.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.