MMsINC Database Search


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

MMsINC code: MMs03953716

Type: Neutral
Formula: C₁₁H₉N₃O₂S

SMILES:

S1\C(\N\C(=C\c2cccnc2)\C1=O)=N\C(=O)C

InChI:

InChI=1/C11H9N3O2S/c1-7(15)13-11-14-9(10(16)17-11)5-8-3-2-4-12-6-8/h2-6H,1H3,(H,13,14,15)/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0186 kcal/mol

Physical Properties
Molecular Weight: 247.278 g/mol	logS: -2.32196	SlogP: 1.188	Reactive groups: 0

Topological Properties
Globularity: 0.0425992	Sterimol/B1: 2.41579	Sterimol/B2: 3.1813	Sterimol/B3: 3.24338
Sterimol/B4: 7.72166	Sterimol/L: 12.1662

Surface and Volume Properties
Accessible surface: 438.167	Positive charged surface: 239.645	Negative charged surface: 198.522	Volume: 214
Hydrophobic surface: 275.402	Hydrophilic surface: 162.765

Pharmacophoric Properties
Hydrogen bond donors: 1	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.