MMsINC Database Search


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MMsINC code: MMs00528581

Type: Neutral
Formula: C₁₂H₁₂N₁₀

SMILES:

n1c(nc(nc1N)N)-c1ccccc1-c1nc(nc(n1)N)N

InChI:

InChI=1/C12H12N10/c13-9-17-7(18-10(14)21-9)5-3-1-2-4-6(5)8-19-11(15)22-12(16)20-8/h1-4H,(H4,13,14,17,18,21)(H4,15,16,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-104.119 kcal/mol

Physical Properties
Molecular Weight: 296.298 g/mol	logS: -6.17732	SlogP: -0.2806	Reactive groups: 0

Topological Properties
Globularity: 0.193006	Sterimol/B1: 2.42975	Sterimol/B2: 3.8115	Sterimol/B3: 4.14184
Sterimol/B4: 8.93166	Sterimol/L: 12.7924

Surface and Volume Properties
Accessible surface: 504.617	Positive charged surface: 345.983	Negative charged surface: 150.859	Volume: 256
Hydrophobic surface: 152.807	Hydrophilic surface: 351.81

Pharmacophoric Properties
Hydrogen bond donors: 4	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.