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ASINEX-ZINC00204469

MMsINC code: MMs00091882

Type: Tautomer
Formula: C₇H₄N₄S

SMILES:

s1nc2c(n1)ccc1nc[nH]c12

InChI:

InChI=1/C7H4N4S/c1-2-5-7(11-12-10-5)6-4(1)8-3-9-6/h1-3H,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2239 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 176.203 g/mol	logS: -2.31433	SlogP: 1.5676	Reactive groups: 0

Topological Properties
Globularity: 1.78229e-07	Sterimol/B1: 2.18356	Sterimol/B2: 2.18644	Sterimol/B3: 2.54973
Sterimol/B4: 6.19282	Sterimol/L: 10.2882

Surface and Volume Properties
Accessible surface: 324.702	Positive charged surface: 218.836	Negative charged surface: 105.866	Volume: 143.25
Hydrophobic surface: 151.278	Hydrophilic surface: 173.424

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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Parent related molecule:

MMs00091881
ASINEX-ZINC00204469