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NCID-ZINC01685076

MMsINC code: MMs02318320

Type: Neutral
Formula: C₆H₆N₄S

SMILES:

S=C1N(C=Nc2nc[nH]c12)C

InChI:

InChI=1/C6H6N4S/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.2656 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.208 g/mol	logS: -2.30342	SlogP: 0.6904	Reactive groups: 0

Topological Properties
Globularity: 0.0174985	Sterimol/B1: 2.37426	Sterimol/B2: 2.37584	Sterimol/B3: 4.19599
Sterimol/B4: 4.41913	Sterimol/L: 10.5944

Surface and Volume Properties
Accessible surface: 319.514	Positive charged surface: 216.339	Negative charged surface: 103.175	Volume: 144.375
Hydrophobic surface: 149.249	Hydrophilic surface: 170.265

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02318321
NCID-ZINC01685076