MMsINC Database Search


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

MMsINC code: MMs00269423

Type: Neutral
Formula: C₁₇H₂₀FN₅OS

SMILES:

S(CCN1CCOCC1)c1nc2n(c3c(cc(F)cc3)c2nn1)CC

InChI:

InChI=1/C17H20FN5OS/c1-2-23-14-4-3-12(18)11-13(14)15-16(23)19-17(21-20-15)25-10-7-22-5-8-24-9-6-22/h3-4,11H,2,5-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1156 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -5.47915	SlogP: 2.8292	Reactive groups: 0

Topological Properties
Globularity: 0.0226328	Sterimol/B1: 2.45645	Sterimol/B2: 2.58582	Sterimol/B3: 3.86191
Sterimol/B4: 8.5412	Sterimol/L: 18.6787

Surface and Volume Properties
Accessible surface: 612.985	Positive charged surface: 404.829	Negative charged surface: 202.186	Volume: 326.375
Hydrophobic surface: 478.8	Hydrophilic surface: 134.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00269424
ASINEX-ZINC02338391