MMsINC Database Search


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MMsINC code: MMs00176468

Type: Neutral
Formula: C₈H₇N₃S

SMILES:

s1cc(nc1N)-c1ncccc1

InChI:

InChI=1/C8H7N3S/c9-8-11-7(5-12-8)6-3-1-2-4-10-6/h1-5H,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7091 kcal/mol

Physical Properties
Molecular Weight: 177.231 g/mol	logS: -1.68297	SlogP: 1.7873	Reactive groups: 0

Topological Properties
Globularity: 2.54051e-07	Sterimol/B1: 2.18349	Sterimol/B2: 2.18651	Sterimol/B3: 2.50499
Sterimol/B4: 5.56235	Sterimol/L: 12.1435

Surface and Volume Properties
Accessible surface: 361.997	Positive charged surface: 211.929	Negative charged surface: 150.067	Volume: 164
Hydrophobic surface: 258.295	Hydrophilic surface: 103.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.