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MMsINC code: MMs01302445

Type: Neutral
Formula: C₁₅H₁₂F₂N₅+

SMILES:

Fc1cc(ccc1F)C1n2c3c([nH+]c2N=C(N1)N)cccc3

InChI:

InChI=1/C15H11F2N5/c16-9-6-5-8(7-10(9)17)13-20-14(18)21-15-19-11-3-1-2-4-12(11)22(13)15/h1-7,13H,(H3,18,19,20,21)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-57.7372 kcal/mol

Physical Properties
Molecular Weight: 300.292 g/mol	logS: -4.90744	SlogP: 1.9254	Reactive groups: 0

Topological Properties
Globularity: 0.198103	Sterimol/B1: 3.65894	Sterimol/B2: 3.83165	Sterimol/B3: 4.52005
Sterimol/B4: 7.36005	Sterimol/L: 11.5921

Surface and Volume Properties
Accessible surface: 482.448	Positive charged surface: 288.155	Negative charged surface: 194.293	Volume: 258.75
Hydrophobic surface: 323.874	Hydrophilic surface: 158.574

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01302446
ENAMINE-ZINC03194457