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MMsINC code: MMs02818871

Type: Neutral
Formula: C₈H₁₁N₅S

SMILES:

S=C1N(C)C(=Nc2nc[nH]c12)N(C)C

InChI:

InChI=1/C8H11N5S/c1-12(2)8-11-6-5(9-4-10-6)7(14)13(8)3/h4H,1-3H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4501 kcal/mol

Physical Properties
Molecular Weight: 209.277 g/mol	logS: -2.14237	SlogP: 0.5797	Reactive groups: 0

Topological Properties
Globularity: 0.128907	Sterimol/B1: 3.21801	Sterimol/B2: 3.47492	Sterimol/B3: 3.66283
Sterimol/B4: 5.71274	Sterimol/L: 11.3942

Surface and Volume Properties
Accessible surface: 393.457	Positive charged surface: 294.799	Negative charged surface: 98.6581	Volume: 193.25
Hydrophobic surface: 250.729	Hydrophilic surface: 142.728

Pharmacophoric Properties
Hydrogen bond donors: 2	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.