MMsINC Database Search


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MMsINC code: MMs02276316

Type: Neutral
Formula: C₁₃H₁₂N₆S

SMILES:

S(C)c1nc(N)c2nc(-c3ccccc3)c(nc2n1)N

InChI:

InChI=1/C13H12N6S/c1-20-13-18-11(15)9-12(19-13)17-10(14)8(16-9)7-5-3-2-4-6-7/h2-6H,1H3,(H4,14,15,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.165 kcal/mol

Physical Properties
Molecular Weight: 284.347 g/mol	logS: -4.9066	SlogP: 1.9731	Reactive groups: 0

Topological Properties
Globularity: 0.0246701	Sterimol/B1: 2.80302	Sterimol/B2: 2.83076	Sterimol/B3: 4.12205
Sterimol/B4: 4.9987	Sterimol/L: 16.4221

Surface and Volume Properties
Accessible surface: 498.722	Positive charged surface: 295.582	Negative charged surface: 200.437	Volume: 253.25
Hydrophobic surface: 254.619	Hydrophilic surface: 244.103

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.