MMsINC Database Search


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MMsINC code: MMs00082936

Type: Neutral
Formula: C₁₃H₁₀FN₂+

SMILES:

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

InChI:

InChI=1/C13H9FN2/c14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12/h1-9H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5628 kcal/mol

Physical Properties
Molecular Weight: 213.235 g/mol	logS: -3.28149	SlogP: 2.6058	Reactive groups: 0

Topological Properties
Globularity: 6.35029e-07	Sterimol/B1: 2.0981	Sterimol/B2: 2.10124	Sterimol/B3: 3.24025
Sterimol/B4: 4.73351	Sterimol/L: 13.9937

Surface and Volume Properties
Accessible surface: 417.373	Positive charged surface: 249.116	Negative charged surface: 168.257	Volume: 208
Hydrophobic surface: 343.781	Hydrophilic surface: 73.592

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

MMs00082937
ASINEX-ZINC00151524