MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01741654

Type: Tautomer
Formula: C₁₃H₁₁FN₃+

SMILES:

Fc1ccc(cc1)-c1cc([nH+]c(N)c1C#N)C

InChI:

InChI=1/C13H10FN3/c1-8-6-11(12(7-15)13(16)17-8)9-2-4-10(14)5-3-9/h2-6H,1H3,(H2,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3298 kcal/mol

Physical Properties
Molecular Weight: 228.25 g/mol	logS: -3.52017	SlogP: 2.0691	Reactive groups: 0

Topological Properties
Globularity: 0.106983	Sterimol/B1: 2.16408	Sterimol/B2: 3.34654	Sterimol/B3: 3.75578
Sterimol/B4: 7.7522	Sterimol/L: 12.6432

Surface and Volume Properties
Accessible surface: 445.067	Positive charged surface: 258.688	Negative charged surface: 185.696	Volume: 220.125
Hydrophobic surface: 297.138	Hydrophilic surface: 147.929

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs01741653
IBS-ZINC00501879