MMsINC Database Search


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MMsINC code: MMs03454273

Type: Neutral
Formula: C₁₀H₁₃N₅OS

SMILES:

S1CC(CC1n1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C10H13N5OS/c11-9-8-10(13-4-12-9)15(5-14-8)7-1-6(2-16)3-17-7/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9323 kcal/mol

Physical Properties
Molecular Weight: 251.314 g/mol	logS: -2.4951	SlogP: 0.748	Reactive groups: 0

Topological Properties
Globularity: 0.0915188	Sterimol/B1: 2.52923	Sterimol/B2: 3.81435	Sterimol/B3: 3.88394
Sterimol/B4: 6.89591	Sterimol/L: 13.6517

Surface and Volume Properties
Accessible surface: 440.961	Positive charged surface: 346.066	Negative charged surface: 94.8949	Volume: 222.125
Hydrophobic surface: 209.827	Hydrophilic surface: 231.134

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.