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MMsINC code: MMs00330462

Type: Neutral
Formula: C₁₅H₁₄FN₅+2

SMILES:

Fc1cc(ccc1)C1[NH+]=C(Nc2[nH+]c3c(n12)cccc3)N

InChI:

InChI=1/C15H12FN5/c16-10-5-3-4-9(8-10)13-19-14(17)20-15-18-11-6-1-2-7-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)/p+2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-107.091 kcal/mol

Physical Properties
Molecular Weight: 283.31 g/mol	logS: -4.58807	SlogP: 0.0577	Reactive groups: 0

Topological Properties
Globularity: 0.189764	Sterimol/B1: 3.40627	Sterimol/B2: 3.55927	Sterimol/B3: 4.3697
Sterimol/B4: 7.67182	Sterimol/L: 11.5814

Surface and Volume Properties
Accessible surface: 485.173	Positive charged surface: 313.214	Negative charged surface: 171.959	Volume: 258.75
Hydrophobic surface: 324.678	Hydrophilic surface: 160.495

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

MMs00330463
ASINEX-ZINC04385816