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NCID-ZINC01628320

MMsINC code: MMs02274154

Type: Tautomer
Formula: C₈H₁₁N₄S+

SMILES:

S(CC)c1ncnc2[nH+]cn(c12)C

InChI:

InChI=1/C8H10N4S/c1-3-13-8-6-7(9-4-10-8)11-5-12(6)2/h4-5H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.64707 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 195.27 g/mol	logS: -3.00143	SlogP: 1.2536	Reactive groups: 0

Topological Properties
Globularity: 0.0256744	Sterimol/B1: 2.38409	Sterimol/B2: 2.38489	Sterimol/B3: 3.82945
Sterimol/B4: 5.94884	Sterimol/L: 12.1928

Surface and Volume Properties
Accessible surface: 390.309	Positive charged surface: 321.145	Negative charged surface: 69.1639	Volume: 187.25
Hydrophobic surface: 191.108	Hydrophilic surface: 199.201

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:

MMs02274153
NCID-ZINC01628320