MMsINC Database Search


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MMsINC code: MMs03470296

Type: Neutral
Formula: C₁₂H₁₂N₆

SMILES:

[nH]1c2nc(nc(N)c2nc1Cc1ccccc1)N

InChI:

InChI=1/C12H12N6/c13-10-9-11(18-12(14)17-10)16-8(15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,13,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9958 kcal/mol

Physical Properties
Molecular Weight: 240.27 g/mol	logS: -3.46145	SlogP: 1.10807	Reactive groups: 0

Topological Properties
Globularity: 0.099884	Sterimol/B1: 2.69972	Sterimol/B2: 4.01995	Sterimol/B3: 4.64788
Sterimol/B4: 5.03516	Sterimol/L: 13.9077

Surface and Volume Properties
Accessible surface: 469.116	Positive charged surface: 328.569	Negative charged surface: 140.546	Volume: 225
Hydrophobic surface: 243.453	Hydrophilic surface: 225.663

Pharmacophoric Properties
Hydrogen bond donors: 5	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.