MMsINC Database Search


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

MMsINC code: MMs00497568

Type: Neutral
Formula: C₁₅H₆N₆S

SMILES:

S1c2cc(C#N)c(cc2-n2c1nnc2-c1ccncc1)C#N

InChI:

InChI=1/C15H6N6S/c16-7-10-5-12-13(6-11(10)8-17)22-15-20-19-14(21(12)15)9-1-3-18-4-2-9/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8147 kcal/mol

Physical Properties
Molecular Weight: 302.321 g/mol	logS: -5.03642	SlogP: 2.53727	Reactive groups: 0

Topological Properties
Globularity: 0.0327658	Sterimol/B1: 2.11245	Sterimol/B2: 3.4047	Sterimol/B3: 5.33736
Sterimol/B4: 5.83529	Sterimol/L: 14.2117

Surface and Volume Properties
Accessible surface: 480.265	Positive charged surface: 222.499	Negative charged surface: 257.766	Volume: 259.375
Hydrophobic surface: 263.38	Hydrophilic surface: 216.885

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.