MMsINC Database Search


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MMsINC code: MMs02158195

Type: Neutral
Formula: C₁₀H₁₁N₅OS

SMILES:

s1c(-c2nc(ncc2)N\C=N\O)c(nc1C)C

InChI:

InChI=1/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3638 kcal/mol

Physical Properties
Molecular Weight: 249.298 g/mol	logS: -2.34236	SlogP: 2.04634	Reactive groups: 0

Topological Properties
Globularity: 0.00870646	Sterimol/B1: 2.25991	Sterimol/B2: 2.51198	Sterimol/B3: 2.51242
Sterimol/B4: 6.77902	Sterimol/L: 15.4294

Surface and Volume Properties
Accessible surface: 464.58	Positive charged surface: 308.805	Negative charged surface: 155.775	Volume: 222.625
Hydrophobic surface: 307.373	Hydrophilic surface: 157.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.