MMsINC Database Search


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

MMsINC code: MMs02150414

Type: Neutral
Formula: C₂₀H₁₅N₇S

SMILES:

S(c1ncnc2n(ncc12)-c1ccccc1)c1nnc(n1C)-c1ccccc1

InChI:

InChI=1/C20H15N7S/c1-26-17(14-8-4-2-5-9-14)24-25-20(26)28-19-16-12-23-27(18(16)21-13-22-19)15-10-6-3-7-11-15/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.072 kcal/mol

Physical Properties
Molecular Weight: 385.455 g/mol	logS: -7.98926	SlogP: 4.1214	Reactive groups: 0

Topological Properties
Globularity: 0.00899413	Sterimol/B1: 2.49166	Sterimol/B2: 2.71716	Sterimol/B3: 2.81196
Sterimol/B4: 6.5187	Sterimol/L: 21.3171

Surface and Volume Properties
Accessible surface: 634.313	Positive charged surface: 382.632	Negative charged surface: 246.598	Volume: 349.625
Hydrophobic surface: 535.757	Hydrophilic surface: 98.556

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: no related molecules available.