MMsINC Database Search


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MMsINC code: MMs02255617

Type: Neutral
Formula: C₆H₇N₄S+

SMILES:

S(C)c1nc2[nH+]c[nH]c2cn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.69062 kcal/mol

Physical Properties
Molecular Weight: 167.216 g/mol	logS: -3.07069	SlogP: 0.4939	Reactive groups: 0

Topological Properties
Globularity: 0.0117048	Sterimol/B1: 2.37916	Sterimol/B2: 2.37996	Sterimol/B3: 3.5905
Sterimol/B4: 4.04168	Sterimol/L: 12.2004

Surface and Volume Properties
Accessible surface: 340.902	Positive charged surface: 248.723	Negative charged surface: 92.1791	Volume: 148.125
Hydrophobic surface: 124.915	Hydrophilic surface: 215.987

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs02255618
NCID-ZINC01602862