MMsINC Database Search


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MMsINC code: MMs02522695

Type: Neutral
Formula: C₁₃H₁₃N₇S

SMILES:

S(Cc1cnc(nc1N)C)c1nnnn1-c1ccccc1

InChI:

InChI=1/C13H13N7S/c1-9-15-7-10(12(14)16-9)8-21-13-17-18-19-20(13)11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5174 kcal/mol

Physical Properties
Molecular Weight: 299.362 g/mol	logS: -3.37166	SlogP: 1.90162	Reactive groups: 0

Topological Properties
Globularity: 0.0800952	Sterimol/B1: 3.15558	Sterimol/B2: 3.92569	Sterimol/B3: 4.19313
Sterimol/B4: 6.86655	Sterimol/L: 16.0217

Surface and Volume Properties
Accessible surface: 528.641	Positive charged surface: 293.161	Negative charged surface: 201.062	Volume: 268.75
Hydrophobic surface: 364.285	Hydrophilic surface: 164.356

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.