MMsINC Database Search


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MMsINC code: MMs00501541

Type: Neutral
Formula: C₆H₅N₃S

SMILES:

Sc1[nH]c2cccnc2n1

InChI:

InChI=1/C6H5N3S/c10-6-8-4-2-1-3-7-5(4)9-6/h1-3H,(H2,7,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9307 kcal/mol

Physical Properties
Molecular Weight: 151.193 g/mol	logS: -3.40322	SlogP: 1.2466	Reactive groups: 0

Topological Properties
Globularity: 0.017153	Sterimol/B1: 2.19229	Sterimol/B2: 2.66554	Sterimol/B3: 3.30624
Sterimol/B4: 3.87705	Sterimol/L: 10.8305

Surface and Volume Properties
Accessible surface: 316.988	Positive charged surface: 173.294	Negative charged surface: 143.694	Volume: 132.875
Hydrophobic surface: 172.26	Hydrophilic surface: 144.728

Pharmacophoric Properties
Hydrogen bond donors: 2	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.