MMsINC Database Search


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MMsINC code: MMs03576215

Type: Neutral
Formula: C₂₀H₁₅FN₅+

SMILES:

Fc1ccc(cc1)-c1c2c([n+]([nH]c2C)-c2ccccc2)nc(N)c1C#N

InChI:

InChI=1/C20H14FN5/c1-12-17-18(13-7-9-14(21)10-8-13)16(11-22)19(23)24-20(17)26(25-12)15-5-3-2-4-6-15/h2-10H,1H3,(H2,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.805 kcal/mol

Physical Properties
Molecular Weight: 344.373 g/mol	logS: -6.75782	SlogP: 3.408	Reactive groups: 0

Topological Properties
Globularity: 0.0612604	Sterimol/B1: 2.39489	Sterimol/B2: 3.40998	Sterimol/B3: 3.51753
Sterimol/B4: 8.45284	Sterimol/L: 16.774

Surface and Volume Properties
Accessible surface: 573.885	Positive charged surface: 318.718	Negative charged surface: 249.098	Volume: 322.5
Hydrophobic surface: 408.206	Hydrophilic surface: 165.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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: no related molecules available.