MMsINC Database Search


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MMsINC code: MMs02699370

Type: Neutral
Formula: C₈H₇N₃S

SMILES:

s1cc(nc1N)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5983 kcal/mol

Physical Properties
Molecular Weight: 177.231 g/mol	logS: -1.71417	SlogP: 1.7873	Reactive groups: 0

Topological Properties
Globularity: 2.68251e-07	Sterimol/B1: 2.18307	Sterimol/B2: 2.18693	Sterimol/B3: 2.84743
Sterimol/B4: 5.37635	Sterimol/L: 11.5593

Surface and Volume Properties
Accessible surface: 352.788	Positive charged surface: 219.494	Negative charged surface: 133.294	Volume: 162.125
Hydrophobic surface: 248.027	Hydrophilic surface: 104.761

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.