MMsINC Database Search


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MMsINC code: MMs00688197

Type: Neutral
Formula: C₂₂H₁₆FN₄+

SMILES:

Fc1ccc(cc1)-c1[nH+]c2c(n1-c1[nH]nc(c1)-c1ccccc1)cccc2

InChI:

InChI=1/C22H15FN4/c23-17-12-10-16(11-13-17)22-24-18-8-4-5-9-20(18)27(22)21-14-19(25-26-21)15-6-2-1-3-7-15/h1-14H,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9913 kcal/mol

Physical Properties
Molecular Weight: 355.396 g/mol	logS: -7.62118	SlogP: 4.6408	Reactive groups: 0

Topological Properties
Globularity: 0.0531472	Sterimol/B1: 2.99068	Sterimol/B2: 4.20442	Sterimol/B3: 4.34216
Sterimol/B4: 7.99676	Sterimol/L: 16.6525

Surface and Volume Properties
Accessible surface: 593.984	Positive charged surface: 329.332	Negative charged surface: 264.652	Volume: 337.875
Hydrophobic surface: 509.794	Hydrophilic surface: 84.19

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules

MMs00688198
CHEMBRIDGE-ZINC01209084