MMsINC Database Search


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MMsINC code: MMs02797640

Type: Neutral
Formula: C₁₃H₁₂N₆S

SMILES:

S(Cc1ncccc1)c1nnc(n1C)-c1nccnc1

InChI:

InChI=1/C13H12N6S/c1-19-12(11-8-14-6-7-16-11)17-18-13(19)20-9-10-4-2-3-5-15-10/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1732 kcal/mol

Physical Properties
Molecular Weight: 284.347 g/mol	logS: -2.30139	SlogP: 2.585	Reactive groups: 0

Topological Properties
Globularity: 0.0347546	Sterimol/B1: 2.01352	Sterimol/B2: 3.47491	Sterimol/B3: 3.79757
Sterimol/B4: 5.89173	Sterimol/L: 18.0525

Surface and Volume Properties
Accessible surface: 516.568	Positive charged surface: 377.127	Negative charged surface: 139.442	Volume: 261
Hydrophobic surface: 404.381	Hydrophilic surface: 112.187

Pharmacophoric Properties
Hydrogen bond donors: 0	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.