MMsINC Database Search


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

MMsINC code: MMs00292843

Type: Neutral
Formula: C₁₇H₁₃FN₃+

SMILES:

Fc1cc(ccc1)\C=C(\C#N)/c1[nH+]c2cc(ccc2[nH]1)C

InChI:

InChI=1/C17H12FN3/c1-11-5-6-15-16(7-11)21-17(20-15)13(10-19)8-12-3-2-4-14(18)9-12/h2-9H,1H3,(H,20,21)/p+1/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8349 kcal/mol

Physical Properties
Molecular Weight: 278.31 g/mol	logS: -5.01515	SlogP: 3.4937	Reactive groups: 0

Topological Properties
Globularity: 0.0388713	Sterimol/B1: 3.32327	Sterimol/B2: 3.75061	Sterimol/B3: 4.25622
Sterimol/B4: 4.89103	Sterimol/L: 17.2251

Surface and Volume Properties
Accessible surface: 521.144	Positive charged surface: 293.177	Negative charged surface: 227.968	Volume: 269.75
Hydrophobic surface: 400.101	Hydrophilic surface: 121.043

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:

Ions/Tautomers related molecules

MMs00292844
ASINEX-ZINC03899708