MMsINC Database Search


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MMsINC code: MMs03218497

Type: Neutral
Formula: C₁₂H₁₂N₆

SMILES:

[nH]1c2ncnc(NCCc3ncccc3)c2nc1

InChI:

InChI=1/C12H12N6/c1-2-5-13-9(3-1)4-6-14-11-10-12(16-7-15-10)18-8-17-11/h1-3,5,7-8H,4,6H2,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.903 kcal/mol

Physical Properties
Molecular Weight: 240.27 g/mol	logS: -2.30381	SlogP: 1.40247	Reactive groups: 0

Topological Properties
Globularity: 0.0313498	Sterimol/B1: 2.14674	Sterimol/B2: 3.26725	Sterimol/B3: 3.72374
Sterimol/B4: 5.34517	Sterimol/L: 15.5674

Surface and Volume Properties
Accessible surface: 475.385	Positive charged surface: 367.274	Negative charged surface: 108.111	Volume: 225.25
Hydrophobic surface: 332.861	Hydrophilic surface: 142.524

Pharmacophoric Properties
Hydrogen bond donors: 4	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.