MMsINC Database Search


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

MMsINC code: MMs00782139

Type: Neutral
Formula: C₁₃H₁₁F₂N₃S

SMILES:

S=C(Nc1cc(F)cc(F)c1)NCc1cccnc1

InChI:

InChI=1/C13H11F2N3S/c14-10-4-11(15)6-12(5-10)18-13(19)17-8-9-2-1-3-16-7-9/h1-7H,8H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0022 kcal/mol

Physical Properties
Molecular Weight: 279.314 g/mol	logS: -3.74455	SlogP: 3.1128	Reactive groups: 0

Topological Properties
Globularity: 0.042994	Sterimol/B1: 2.26489	Sterimol/B2: 3.55481	Sterimol/B3: 4.2389
Sterimol/B4: 4.50743	Sterimol/L: 16.1818

Surface and Volume Properties
Accessible surface: 481.95	Positive charged surface: 270.051	Negative charged surface: 211.899	Volume: 242
Hydrophobic surface: 374.311	Hydrophilic surface: 107.639

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules: no related molecules available.