MMsINC Database Search


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MMsINC code: MMs02053665

Type: Neutral
Formula: C₇H₈N₄S

SMILES:

S\C(=N/N=C\c1cccnc1)\N

InChI:

InChI=1/C7H8N4S/c8-7(12)11-10-5-6-2-1-3-9-4-6/h1-5H,(H3,8,11,12)/b10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7169 kcal/mol

Physical Properties
Molecular Weight: 180.235 g/mol	logS: -1.75729	SlogP: 0.66	Reactive groups: 0

Topological Properties
Globularity: 0.00564932	Sterimol/B1: 2.17391	Sterimol/B2: 2.44764	Sterimol/B3: 2.52997
Sterimol/B4: 5.88067	Sterimol/L: 11.8381

Surface and Volume Properties
Accessible surface: 366.225	Positive charged surface: 243.58	Negative charged surface: 122.645	Volume: 163.375
Hydrophobic surface: 188.729	Hydrophilic surface: 177.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.