MMsINC Database Search


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MMsINC code: MMs01073631

Type: Tautomer
Formula: C₁₀H₉N₅S

SMILES:

S(Cc1[nH]c2c(n1)cccc2)c1[nH]ncn1

InChI:

InChI=1/C10H9N5S/c1-2-4-8-7(3-1)13-9(14-8)5-16-10-11-6-12-15-10/h1-4,6H,5H2,(H,13,14)(H,11,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9952 kcal/mol

Physical Properties
Molecular Weight: 231.283 g/mol	logS: -3.62594	SlogP: 2.2397	Reactive groups: 0

Topological Properties
Globularity: 0.0441387	Sterimol/B1: 3.29658	Sterimol/B2: 3.30024	Sterimol/B3: 3.41016
Sterimol/B4: 4.60468	Sterimol/L: 15.0258

Surface and Volume Properties
Accessible surface: 444.43	Positive charged surface: 267.022	Negative charged surface: 177.408	Volume: 206
Hydrophobic surface: 234.535	Hydrophilic surface: 209.895

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01073630
CHEMSTAR-ZINC00194889