MMsINC Database Search


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

MMsINC code: MMs03779516

Type: Neutral
Formula: C₁₀H₁₃N₅O₃S

SMILES:

S1C(N2C=C(C)C(=O)NC2=O)C(N=[N+]=[N-])CC1CO

InChI:

InChI=1/C10H13N5O3S/c1-5-3-15(10(18)12-8(5)17)9-7(13-14-11)2-6(4-16)19-9/h3,6-7,9,16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2197 kcal/mol

Physical Properties
Molecular Weight: 283.312 g/mol	logS: -1.51081	SlogP: 0.9448	Reactive groups: 1

Topological Properties
Globularity: 0.126398	Sterimol/B1: 2.87288	Sterimol/B2: 4.23393	Sterimol/B3: 4.36829
Sterimol/B4: 5.56507	Sterimol/L: 13.386

Surface and Volume Properties
Accessible surface: 467.959	Positive charged surface: 262.598	Negative charged surface: 205.361	Volume: 233.625
Hydrophobic surface: 212.791	Hydrophilic surface: 255.168

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.