MMsINC Database Search


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

MMsINC code: MMs00993337

Type: Neutral
Formula: C₁₇H₁₄N₄OS

SMILES:

s1cccc1CNC1=NN2C(=Nc3c(cc(cc3)C)C2=O)C=C1

InChI:

InChI=1/C17H14N4OS/c1-11-4-5-14-13(9-11)17(22)21-16(19-14)7-6-15(20-21)18-10-12-3-2-8-23-12/h2-9H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1506 kcal/mol

Physical Properties
Molecular Weight: 322.392 g/mol	logS: -5.16787	SlogP: 3.48182	Reactive groups: 0

Topological Properties
Globularity: 0.01806	Sterimol/B1: 2.39184	Sterimol/B2: 3.35355	Sterimol/B3: 3.85654
Sterimol/B4: 7.15026	Sterimol/L: 18.544

Surface and Volume Properties
Accessible surface: 567.953	Positive charged surface: 304.887	Negative charged surface: 263.066	Volume: 293.75
Hydrophobic surface: 472.432	Hydrophilic surface: 95.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.