MMsINC Database Search


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MMsINC code: MMs00116899

Type: Neutral
Formula: C₁₄H₁₂FN₂+

SMILES:

Fc1ccc(cc1)-c1[nH+]c2n(c1)C=CC=C2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0159 kcal/mol

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

Topological Properties
Globularity: 0.0205802	Sterimol/B1: 2.01844	Sterimol/B2: 2.4218	Sterimol/B3: 2.89155
Sterimol/B4: 6.8158	Sterimol/L: 14.0455

Surface and Volume Properties
Accessible surface: 441.744	Positive charged surface: 275.859	Negative charged surface: 165.885	Volume: 221.875
Hydrophobic surface: 380.389	Hydrophilic surface: 61.355

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

MMs00116900
ASINEX-ZINC00314971