MMsINC Database Search


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MMsINC code: MMs02325376

Type: Neutral
Formula: C₁₂H₁₇N₄O₂S+

SMILES:

s1c[n+](Cc2cnc(OC)nc2N)c(C)c1CCO

InChI:

InChI=1/C12H17N4O2S/c1-8-10(3-4-17)19-7-16(8)6-9-5-14-12(18-2)15-11(9)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7907 kcal/mol

Physical Properties
Molecular Weight: 281.36 g/mol	logS: -1.77795	SlogP: 0.57429	Reactive groups: 0

Topological Properties
Globularity: 0.0890978	Sterimol/B1: 2.62032	Sterimol/B2: 3.25915	Sterimol/B3: 4.71722
Sterimol/B4: 5.84466	Sterimol/L: 15.3646

Surface and Volume Properties
Accessible surface: 493.178	Positive charged surface: 369.82	Negative charged surface: 123.358	Volume: 258.75
Hydrophobic surface: 314.417	Hydrophilic surface: 178.761

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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: no related molecules available.