MMsINC Database Search


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

MMsINC code: MMs01745652

Type: Neutral
Formula: C₁₆H₁₃FN₄S

SMILES:

Sc1nnc(n1\N=C\c1cc(ccc1)C)-c1ccccc1F

InChI:

InChI=1/C16H13FN4S/c1-11-5-4-6-12(9-11)10-18-21-15(19-20-16(21)22)13-7-2-3-8-14(13)17/h2-10H,1H3,(H,20,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4153 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -6.95881	SlogP: 3.56352	Reactive groups: 0

Topological Properties
Globularity: 0.164839	Sterimol/B1: 2.3145	Sterimol/B2: 4.70627	Sterimol/B3: 5.89351
Sterimol/B4: 7.55243	Sterimol/L: 13.3633

Surface and Volume Properties
Accessible surface: 552.449	Positive charged surface: 270.568	Negative charged surface: 281.881	Volume: 288.125
Hydrophobic surface: 437.731	Hydrophilic surface: 114.718

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.