MMsINC Database Search


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

MMsINC code: MMs01849187

Type: Neutral
Formula: C₁₉H₁₅FN₄OS

SMILES:

S(Cc1ccc(F)cc1)c1nnc(n1Cc1occc1)-c1ccncc1

InChI:

InChI=1/C19H15FN4OS/c20-16-5-3-14(4-6-16)13-26-19-23-22-18(15-7-9-21-10-8-15)24(19)12-17-2-1-11-25-17/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8667 kcal/mol

Physical Properties
Molecular Weight: 366.42 g/mol	logS: -6.5104	SlogP: 4.9456	Reactive groups: 0

Topological Properties
Globularity: 0.0504785	Sterimol/B1: 2.34	Sterimol/B2: 2.97775	Sterimol/B3: 3.91372
Sterimol/B4: 8.59375	Sterimol/L: 17.672

Surface and Volume Properties
Accessible surface: 600.665	Positive charged surface: 339.646	Negative charged surface: 261.019	Volume: 331.375
Hydrophobic surface: 511.417	Hydrophilic surface: 89.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.