MMsINC Database Search


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MMsINC code: MMs02212738

Type: Neutral
Formula: C₆H₇N₅S

SMILES:

S=C1N(C)C(=Nc2[nH]cnc12)N

InChI:

InChI=1/C6H7N5S/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5964 kcal/mol

Physical Properties
Molecular Weight: 181.223 g/mol	logS: -2.35435	SlogP: -0.0232	Reactive groups: 0

Topological Properties
Globularity: 0.0148945	Sterimol/B1: 2.37392	Sterimol/B2: 2.37619	Sterimol/B3: 4.39185
Sterimol/B4: 4.9711	Sterimol/L: 10.4136

Surface and Volume Properties
Accessible surface: 337.07	Positive charged surface: 222.187	Negative charged surface: 114.883	Volume: 153.625
Hydrophobic surface: 147.786	Hydrophilic surface: 189.284

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.