MMsINC Database Search


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

MMsINC code: MMs00083039

Type: Tautomer
Formula: C₁₄H₁₁FN₂

SMILES:

Fc1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1

InChI:

InChI=1/C14H11FN2/c1-10-2-7-14-16-13(9-17(14)8-10)11-3-5-12(15)6-4-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8066 kcal/mol

Physical Properties
Molecular Weight: 226.254 g/mol	logS: -3.32283	SlogP: 3.5768	Reactive groups: 0

Topological Properties
Globularity: 0.00423786	Sterimol/B1: 2.37466	Sterimol/B2: 2.37545	Sterimol/B3: 2.95936
Sterimol/B4: 5.18955	Sterimol/L: 15.186

Surface and Volume Properties
Accessible surface: 441.469	Positive charged surface: 226.364	Negative charged surface: 215.104	Volume: 217.875
Hydrophobic surface: 413.862	Hydrophilic surface: 27.607

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

MMs00083038
ASINEX-ZINC00153302