MMsINC Database Search


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MMsINC code: MMs02303384

Type: Neutral
Formula: C₉H₁₄N₅S+

SMILES:

S(CCCC)c1[nH+]c2ncnc(N)c2[nH]1

InChI:

InChI=1/C9H13N5S/c1-2-3-4-15-9-13-6-7(10)11-5-12-8(6)14-9/h5H,2-4H2,1H3,(H3,10,11,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.4008 kcal/mol

Physical Properties
Molecular Weight: 224.312 g/mol	logS: -4.14703	SlogP: 1.2464	Reactive groups: 0

Topological Properties
Globularity: 0.0470767	Sterimol/B1: 2.41424	Sterimol/B2: 3.92808	Sterimol/B3: 4.13619
Sterimol/B4: 4.37528	Sterimol/L: 14.57

Surface and Volume Properties
Accessible surface: 453.569	Positive charged surface: 340.6	Negative charged surface: 112.969	Volume: 210.75
Hydrophobic surface: 185.013	Hydrophilic surface: 268.556

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

MMs02303385
NCID-ZINC01667205