MMsINC Database Search


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MMsINC code: MMs02237409

Type: Neutral
Formula: C₁₀H₁₆N₅S+

SMILES:

S(CCCCC)c1nc(N)c2[nH]c[nH+]c2n1

InChI:

InChI=1/C10H15N5S/c1-2-3-4-5-16-10-14-8(11)7-9(15-10)13-6-12-7/h6H,2-5H2,1H3,(H3,11,12,13,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.07058 kcal/mol

Physical Properties
Molecular Weight: 238.339 g/mol	logS: -4.66225	SlogP: 1.6365	Reactive groups: 0

Topological Properties
Globularity: 0.0137766	Sterimol/B1: 2.37993	Sterimol/B2: 2.41429	Sterimol/B3: 3.71176
Sterimol/B4: 4.75619	Sterimol/L: 17.1009

Surface and Volume Properties
Accessible surface: 480.52	Positive charged surface: 377.028	Negative charged surface: 103.492	Volume: 230.625
Hydrophobic surface: 209.252	Hydrophilic surface: 271.268

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

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Ions/Tautomers related molecules

MMs02237410
NCID-ZINC01579626