MMsINC Database Search


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

MMsINC code: MMs02170137

Type: Neutral
Formula: C₁₆H₁₃N₅S

SMILES:

S(CC#N)c1nnc(n1CC=C)-c1cc2c(nccc2)cc1

InChI:

InChI=1/C16H13N5S/c1-2-9-21-15(19-20-16(21)22-10-7-17)13-5-6-14-12(11-13)4-3-8-18-14/h2-6,8,11H,1,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5601 kcal/mol

Physical Properties
Molecular Weight: 307.381 g/mol	logS: -5.64833	SlogP: 3.56138	Reactive groups: 0

Topological Properties
Globularity: 0.0212597	Sterimol/B1: 2.16624	Sterimol/B2: 2.32921	Sterimol/B3: 3.3445
Sterimol/B4: 8.08724	Sterimol/L: 18.0051

Surface and Volume Properties
Accessible surface: 536.971	Positive charged surface: 299.525	Negative charged surface: 231.927	Volume: 287.25
Hydrophobic surface: 312.939	Hydrophilic surface: 224.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.