MMsINC Database Search


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MMsINC code: MMs02249710

Type: Neutral
Formula: C₈H₁₁N₅S

SMILES:

s1nc2c(ncnc2NCCCC)n1

InChI:

InChI=1/C8H11N5S/c1-2-3-4-9-7-6-8(11-5-10-7)13-14-12-6/h5H,2-4H2,1H3,(H,9,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9848 kcal/mol

Physical Properties
Molecular Weight: 209.277 g/mol	logS: -2.71391	SlogP: 1.6933	Reactive groups: 0

Topological Properties
Globularity: 0.0242004	Sterimol/B1: 2.37532	Sterimol/B2: 2.37711	Sterimol/B3: 4.2997
Sterimol/B4: 4.81461	Sterimol/L: 13.9723

Surface and Volume Properties
Accessible surface: 413.123	Positive charged surface: 318.147	Negative charged surface: 94.9763	Volume: 186.75
Hydrophobic surface: 179.171	Hydrophilic surface: 233.952

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.