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MMsINC code: MMs00551822

Type: Neutral
Formula: C₁₉H₁₄FN₄+

SMILES:

Fc1ccccc1\C=N\c1cc2[nH+]c([nH]c2cc1)-c1ccncc1

InChI:

InChI=1/C19H13FN4/c20-16-4-2-1-3-14(16)12-22-15-5-6-17-18(11-15)24-19(23-17)13-7-9-21-10-8-13/h1-12H,(H,23,24)/p+1/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2956 kcal/mol

Physical Properties
Molecular Weight: 317.347 g/mol	logS: -5.42743	SlogP: 3.9337	Reactive groups: 0

Topological Properties
Globularity: 0.0320643	Sterimol/B1: 2.23912	Sterimol/B2: 4.26909	Sterimol/B3: 4.42662
Sterimol/B4: 4.49624	Sterimol/L: 19.2959

Surface and Volume Properties
Accessible surface: 578.745	Positive charged surface: 374.685	Negative charged surface: 204.06	Volume: 300.75
Hydrophobic surface: 485.071	Hydrophilic surface: 93.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00551823
CHEMBLOCK-ZINC04457802