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MMsINC code: MMs02323396

Type: Neutral
Formula: C₆H₇N₅S

SMILES:

S=C1N=C(N)N(c2nc[nH]c12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.6629 kcal/mol

Physical Properties
Molecular Weight: 181.223 g/mol	logS: -2.35435	SlogP: -0.1503	Reactive groups: 0

Topological Properties
Globularity: 0.0174455	Sterimol/B1: 2.30216	Sterimol/B2: 2.33246	Sterimol/B3: 2.51303
Sterimol/B4: 7.2133	Sterimol/L: 9.65295

Surface and Volume Properties
Accessible surface: 344.184	Positive charged surface: 228.485	Negative charged surface: 115.699	Volume: 151.625
Hydrophobic surface: 132.205	Hydrophilic surface: 211.979

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

MMs02323397
NCID-ZINC01691259