MMsINC Database Search


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MMsINC code: MMs02294120

Type: Neutral
Formula: C₁₁H₁₂N₆S

SMILES:

S(C)c1ncnc2n(NCc3[nH]ccc3)cnc12

InChI:

InChI=1/C11H12N6S/c1-18-11-9-10(13-6-14-11)17(7-15-9)16-5-8-3-2-4-12-8/h2-4,6-7,12,16H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5296 kcal/mol

Physical Properties
Molecular Weight: 260.325 g/mol	logS: -2.75994	SlogP: 1.8864	Reactive groups: 0

Topological Properties
Globularity: 0.0382087	Sterimol/B1: 3.27671	Sterimol/B2: 3.60299	Sterimol/B3: 3.81468
Sterimol/B4: 4.69716	Sterimol/L: 16.6076

Surface and Volume Properties
Accessible surface: 479.998	Positive charged surface: 304.385	Negative charged surface: 175.614	Volume: 234.125
Hydrophobic surface: 278.536	Hydrophilic surface: 201.462

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.