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MMsINC code: MMs00565585

Type: Neutral
Formula: C₁₇H₁₄FN₆+

SMILES:

Fc1ccc(cc1)-c1n[nH]cc1\C=N/Nc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C17H13FN6/c18-13-7-5-11(6-8-13)16-12(9-19-23-16)10-20-24-17-21-14-3-1-2-4-15(14)22-17/h1-10H,(H,19,23)(H2,21,22,24)/p+1/b20-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.725 kcal/mol

Physical Properties
Molecular Weight: 321.339 g/mol	logS: -5.13016	SlogP: 2.9572	Reactive groups: 0

Topological Properties
Globularity: 0.0462583	Sterimol/B1: 3.38291	Sterimol/B2: 3.9042	Sterimol/B3: 4.24361
Sterimol/B4: 5.18763	Sterimol/L: 18.0353

Surface and Volume Properties
Accessible surface: 574.209	Positive charged surface: 342.086	Negative charged surface: 232.123	Volume: 296.125
Hydrophobic surface: 380.514	Hydrophilic surface: 193.695

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00565586
CHEMBLOCK-ZINC04625750