MMsINC Database Search


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

MMsINC code: MMs00174786

Type: Tautomer
Formula: C₁₆H₁₄N₄S

SMILES:

s1c2c(nc1NCc1nc3n(c1)C(=CC=C3)C)cccc2

InChI:

InChI=1/C16H14N4S/c1-11-5-4-8-15-18-12(10-20(11)15)9-17-16-19-13-6-2-3-7-14(13)21-16/h2-8,10H,9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6832 kcal/mol

Physical Properties
Molecular Weight: 294.382 g/mol	logS: -3.92601	SlogP: 4.2589	Reactive groups: 0

Topological Properties
Globularity: 0.048563	Sterimol/B1: 2.00925	Sterimol/B2: 3.61583	Sterimol/B3: 4.1735
Sterimol/B4: 6.75077	Sterimol/L: 17.6836

Surface and Volume Properties
Accessible surface: 539.301	Positive charged surface: 304.242	Negative charged surface: 235.059	Volume: 278.75
Hydrophobic surface: 448.891	Hydrophilic surface: 90.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs00174785
ASINEX-ZINC00809970