MMsINC Database Search


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MMsINC code: MMs02256315

Type: Tautomer
Formula: C₇H₁₀N₅S+

SMILES:

S=C1N=C(Nc2[nH+]c[nH]c12)N(C)C

InChI:

InChI=1/C7H9N5S/c1-12(2)7-10-5-4(6(13)11-7)8-3-9-5/h3H,1-2H3,(H2,8,9,10,11,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.984921 kcal/mol

Physical Properties
Molecular Weight: 196.258 g/mol	logS: -2.22397	SlogP: -0.1526	Reactive groups: 0

Topological Properties
Globularity: 0.0200772	Sterimol/B1: 2.34498	Sterimol/B2: 2.34524	Sterimol/B3: 2.43406
Sterimol/B4: 7.13627	Sterimol/L: 11.6857

Surface and Volume Properties
Accessible surface: 387.25	Positive charged surface: 303.4	Negative charged surface: 83.8503	Volume: 176.5
Hydrophobic surface: 170.277	Hydrophilic surface: 216.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs02256314
NCID-ZINC01603678