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NCID-ZINC01685076

MMsINC code: MMs02318321

Type: Tautomer
Formula: C₆H₇N₄S+

SMILES:

S=C1N(C=Nc2[nH+]c[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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.81359 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 167.216 g/mol	logS: -2.27903	SlogP: 0.1095	Reactive groups: 0

Topological Properties
Globularity: 0.0160694	Sterimol/B1: 2.37603	Sterimol/B2: 2.37676	Sterimol/B3: 3.97782
Sterimol/B4: 4.76225	Sterimol/L: 10.533

Surface and Volume Properties
Accessible surface: 329.331	Positive charged surface: 245.973	Negative charged surface: 83.3583	Volume: 147.25
Hydrophobic surface: 112.274	Hydrophilic surface: 217.057

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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Parent related molecule:

MMs02318320
NCID-ZINC01685076