MMsINC Database Search


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

MMsINC code: MMs01075359

Type: Neutral
Formula: C₉H₁₃N₅O₂S

SMILES:

S(C)c1nc2-c(n1)n(cnc2N)CC(O)CO

InChI:

InChI=1/C9H13N5O2S/c1-17-9-12-6-7(10)11-4-14(8(6)13-9)2-5(16)3-15/h4-5,15-16H,2-3,10H2,1H3/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3825 kcal/mol

Physical Properties
Molecular Weight: 255.302 g/mol	logS: -2.61615	SlogP: -0.2984	Reactive groups: 0

Topological Properties
Globularity: 0.0497888	Sterimol/B1: 2.75475	Sterimol/B2: 2.8504	Sterimol/B3: 3.12178
Sterimol/B4: 7.42018	Sterimol/L: 13.5775

Surface and Volume Properties
Accessible surface: 469.28	Positive charged surface: 306.361	Negative charged surface: 162.919	Volume: 223.625
Hydrophobic surface: 228.759	Hydrophilic surface: 240.521

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.