MMsINC Database Search


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MMsINC code: MMs00293698

Type: Neutral
Formula: C₁₇H₁₃FN₃+

SMILES:

Fc1ccc(cc1)\C=C(\C#N)/c1[nH+]c2cc(ccc2[nH]1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1993 kcal/mol

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

Topological Properties
Globularity: 0.0382899	Sterimol/B1: 2.39331	Sterimol/B2: 3.32887	Sterimol/B3: 3.6141
Sterimol/B4: 6.2358	Sterimol/L: 17.3377

Surface and Volume Properties
Accessible surface: 524.174	Positive charged surface: 292.207	Negative charged surface: 231.967	Volume: 269.875
Hydrophobic surface: 402.885	Hydrophilic surface: 121.289

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

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Ions/Tautomers related molecules

MMs00293699
ASINEX-ZINC03902140