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MMsINC code: MMs00829693

Type: Neutral
Formula: C₁₂H₁₁FN₅+

SMILES:

Fc1ccc(cc1)CNc1ncnc2[nH+]c[nH]c12

InChI:

InChI=1/C12H10FN5/c13-9-3-1-8(2-4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9972 kcal/mol

Physical Properties
Molecular Weight: 244.253 g/mol	logS: -3.61815	SlogP: 1.7896	Reactive groups: 0

Topological Properties
Globularity: 0.0766753	Sterimol/B1: 2.43589	Sterimol/B2: 4.6344	Sterimol/B3: 4.73894
Sterimol/B4: 4.85728	Sterimol/L: 14.5047

Surface and Volume Properties
Accessible surface: 462.225	Positive charged surface: 324.964	Negative charged surface: 137.261	Volume: 223.875
Hydrophobic surface: 270.99	Hydrophilic surface: 191.235

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

MMs00829694
CHEMDIV-ZINC00040547