MMsINC Database Search


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MMsINC code: MMs02285268

Type: Neutral
Formula: C₁₂H₁₂N₁₀

SMILES:

n1cnc2n(cnc2c1N)CCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C12H12N10/c13-9-7-11(17-3-15-9)21(5-19-7)1-2-22-6-20-8-10(14)16-4-18-12(8)22/h3-6H,1-2H2,(H2,13,15,17)(H2,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5018 kcal/mol

Physical Properties
Molecular Weight: 296.298 g/mol	logS: -3.20564	SlogP: 0.3634	Reactive groups: 0

Topological Properties
Globularity: 0.0189376	Sterimol/B1: 2.54293	Sterimol/B2: 2.70145	Sterimol/B3: 2.74885
Sterimol/B4: 6.84211	Sterimol/L: 16.5137

Surface and Volume Properties
Accessible surface: 512.189	Positive charged surface: 418.726	Negative charged surface: 93.4627	Volume: 257.375
Hydrophobic surface: 203.776	Hydrophilic surface: 308.413

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.