MMsINC Database Search


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

MMsINC code: MMs01860515

Type: Tautomer
Formula: C₁₀H₁₁N₃S

SMILES:

S(CC(C)=C)c1[nH]c2cccnc2n1

InChI:

InChI=1/C10H11N3S/c1-7(2)6-14-10-12-8-4-3-5-11-9(8)13-10/h3-5H,1,6H2,2H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7373 kcal/mol

Physical Properties
Molecular Weight: 205.285 g/mol	logS: -3.91982	SlogP: 2.6261	Reactive groups: 0

Topological Properties
Globularity: 0.0490006	Sterimol/B1: 2.42815	Sterimol/B2: 3.21043	Sterimol/B3: 4.14188
Sterimol/B4: 4.40224	Sterimol/L: 14.2787

Surface and Volume Properties
Accessible surface: 419.153	Positive charged surface: 256.216	Negative charged surface: 162.937	Volume: 196
Hydrophobic surface: 269.173	Hydrophilic surface: 149.98

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs01860514
IBS-ZINC02427077