MMsINC Database Search


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

MMsINC code: MMs00292896

Type: Tautomer
Formula: C₁₅H₁₁N₃S

SMILES:

s1cccc1\C=C(\C#N)/c1nc2c(n1C)cccc2

InChI:

InChI=1/C15H11N3S/c1-18-14-7-3-2-6-13(14)17-15(18)11(10-16)9-12-5-4-8-19-12/h2-9H,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.316 kcal/mol

Physical Properties
Molecular Weight: 265.34 g/mol	logS: -3.97132	SlogP: 4.05818	Reactive groups: 0

Topological Properties
Globularity: 0.00385792	Sterimol/B1: 2.19771	Sterimol/B2: 2.24676	Sterimol/B3: 2.51265
Sterimol/B4: 6.97126	Sterimol/L: 15.4799

Surface and Volume Properties
Accessible surface: 473.327	Positive charged surface: 248.67	Negative charged surface: 224.658	Volume: 250.625
Hydrophobic surface: 414.285	Hydrophilic surface: 59.042

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00292895
ASINEX-ZINC03899815