MMsINC Database Search


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MMsINC code: MMs00083038

Type: Neutral
Formula: C₁₄H₁₂FN₂+

SMILES:

Fc1ccc(cc1)-c1[nH+]c2n(C=C(C=C2)C)c1

InChI:

InChI=1/C14H11FN2/c1-10-2-7-14-16-13(9-17(14)8-10)11-3-5-12(15)6-4-11/h2-9H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2203 kcal/mol

Physical Properties
Molecular Weight: 227.262 g/mol	logS: -3.29844	SlogP: 2.9959	Reactive groups: 0

Topological Properties
Globularity: 0.0148773	Sterimol/B1: 2.33592	Sterimol/B2: 2.64469	Sterimol/B3: 2.91668
Sterimol/B4: 5.07772	Sterimol/L: 14.9923

Surface and Volume Properties
Accessible surface: 449.866	Positive charged surface: 283.528	Negative charged surface: 166.337	Volume: 221.5
Hydrophobic surface: 378.993	Hydrophilic surface: 70.873

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00083039
ASINEX-ZINC00153302