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MMsINC code: MMs00093091

Type: Neutral
Formula: C₁₄H₁₂FN₂+

SMILES:

Fc1ccc(cc1)Cn1c2c([nH+]c1)cccc2

InChI:

InChI=1/C14H11FN2/c15-12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17/h1-8,10H,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1484 kcal/mol

Physical Properties
Molecular Weight: 227.262 g/mol	logS: -3.73708	SlogP: 2.9092	Reactive groups: 0

Topological Properties
Globularity: 0.135561	Sterimol/B1: 3.11235	Sterimol/B2: 3.32105	Sterimol/B3: 4.21385
Sterimol/B4: 4.62614	Sterimol/L: 13.4517

Surface and Volume Properties
Accessible surface: 437.003	Positive charged surface: 268.566	Negative charged surface: 168.437	Volume: 223.75
Hydrophobic surface: 369.513	Hydrophilic surface: 67.49

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

MMs00093092
ASINEX-ZINC00210331