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MMsINC code: MMs00841287

Type: Neutral
Formula: C₁₅H₁₆FN₆+

SMILES:

Fc1ccccc1N1CCN(CC1)c1ncnc2[nH+]c[nH]c12

InChI:

InChI=1/C15H15FN6/c16-11-3-1-2-4-12(11)21-5-7-22(8-6-21)15-13-14(18-9-17-13)19-10-20-15/h1-4,9-10H,5-8H2,(H,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3237 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -3.85179	SlogP: 1.2377	Reactive groups: 0

Topological Properties
Globularity: 0.03062	Sterimol/B1: 3.21084	Sterimol/B2: 3.58105	Sterimol/B3: 3.85718
Sterimol/B4: 5.59349	Sterimol/L: 16.128

Surface and Volume Properties
Accessible surface: 517.073	Positive charged surface: 392.894	Negative charged surface: 124.179	Volume: 277.25
Hydrophobic surface: 334.936	Hydrophilic surface: 182.137

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

MMs00841288
CHEMDIV-ZINC00213881