MMsINC Database Search


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

MMsINC code: MMs03361645

Type: Neutral
Formula: C₁₃H₁₀N₄OS

SMILES:

s1cccc1\C=N/NC(=O)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C13H10N4OS/c18-13(17-16-7-10-2-1-5-19-10)9-3-4-11-12(6-9)15-8-14-11/h1-8H,(H,14,15)(H,17,18)/b16-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.054 kcal/mol

Physical Properties
Molecular Weight: 270.316 g/mol	logS: -3.76452	SlogP: 2.3883	Reactive groups: 0

Topological Properties
Globularity: 0.0103835	Sterimol/B1: 2.41136	Sterimol/B2: 2.84449	Sterimol/B3: 3.08937
Sterimol/B4: 6.08484	Sterimol/L: 15.4077

Surface and Volume Properties
Accessible surface: 474.209	Positive charged surface: 268.058	Negative charged surface: 206.151	Volume: 241.125
Hydrophobic surface: 332.809	Hydrophilic surface: 141.4

Pharmacophoric Properties
Hydrogen bond donors: 3	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.