MMsINC Database Search


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MMsINC code: MMs02318987

Type: Neutral
Formula: C₈H₁₀N₄OS

SMILES:

S(C)c1ncnc2n(cnc12)CCO

InChI:

InChI=1/C8H10N4OS/c1-14-8-6-7(9-4-10-8)12(2-3-13)5-11-6/h4-5,13H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8015 kcal/mol

Physical Properties
Molecular Weight: 210.261 g/mol	logS: -2.49607	SlogP: 0.8069	Reactive groups: 0

Topological Properties
Globularity: 0.0491739	Sterimol/B1: 2.46281	Sterimol/B2: 3.2481	Sterimol/B3: 4.13574
Sterimol/B4: 4.50215	Sterimol/L: 13.7088

Surface and Volume Properties
Accessible surface: 408.091	Positive charged surface: 295.469	Negative charged surface: 112.621	Volume: 187.625
Hydrophobic surface: 237.332	Hydrophilic surface: 170.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.