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MMsINC code: MMs00567396

Type: Neutral
Formula: C₁₅H₁₃F₂N₅+2

SMILES:

Fc1cc(cc(F)c1)C1[NH+]=C(Nc2[nH+]c3c(n12)cccc3)N

InChI:

InChI=1/C15H11F2N5/c16-9-5-8(6-10(17)7-9)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+2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-110.817 kcal/mol

Physical Properties
Molecular Weight: 301.3 g/mol	logS: -4.88305	SlogP: 0.1968	Reactive groups: 0

Topological Properties
Globularity: 0.198681	Sterimol/B1: 3.46936	Sterimol/B2: 3.57991	Sterimol/B3: 4.59078
Sterimol/B4: 7.63255	Sterimol/L: 11.5897

Surface and Volume Properties
Accessible surface: 493.129	Positive charged surface: 302.961	Negative charged surface: 190.168	Volume: 260.625
Hydrophobic surface: 333.183	Hydrophilic surface: 159.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs00567397
CHEMBLOCK-ZINC04632322