MMsINC Database Search


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MMsINC code: MMs00021089

Type: Neutral
Formula: C₈H₇N₃S

SMILES:

S=C1NC(=NN1)c1ccccc1

InChI:

InChI=1/C8H7N3S/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1113 kcal/mol

Physical Properties
Molecular Weight: 177.231 g/mol	logS: -3.16846	SlogP: 0.8259	Reactive groups: 0

Topological Properties
Globularity: 2.95833e-07	Sterimol/B1: 2.33088	Sterimol/B2: 2.33512	Sterimol/B3: 3.60221
Sterimol/B4: 3.81315	Sterimol/L: 12.7206

Surface and Volume Properties
Accessible surface: 363.108	Positive charged surface: 165.201	Negative charged surface: 197.907	Volume: 160.375
Hydrophobic surface: 189.916	Hydrophilic surface: 173.192

Pharmacophoric Properties
Hydrogen bond donors: 2	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.