MMsINC Database Search


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

MMsINC code: MMs02960972

Type: Neutral
Formula: C₁₅H₁₄FN₃S

SMILES:

s1c2nc(nc(NCc3ccc(F)cc3)c2cc1C)C

InChI:

InChI=1/C15H14FN3S/c1-9-7-13-14(18-10(2)19-15(13)20-9)17-8-11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5941 kcal/mol

Physical Properties
Molecular Weight: 287.362 g/mol	logS: -5.02895	SlogP: 4.32574	Reactive groups: 0

Topological Properties
Globularity: 0.0778872	Sterimol/B1: 1.96982	Sterimol/B2: 3.61771	Sterimol/B3: 3.62186
Sterimol/B4: 9.66419	Sterimol/L: 14.5405

Surface and Volume Properties
Accessible surface: 530.599	Positive charged surface: 289.359	Negative charged surface: 235.373	Volume: 268.25
Hydrophobic surface: 472.114	Hydrophilic surface: 58.485

Pharmacophoric Properties
Hydrogen bond donors: 1	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.