MMsINC Database Search


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MMsINC code: MMs00272986

Type: Neutral
Formula: C₁₂H₁₂N₁₀

SMILES:

n1c(nc(nc1N)N)-c1cc(ccc1)-c1nc(nc(n1)N)N

InChI:

InChI=1/C12H12N10/c13-9-17-7(18-10(14)21-9)5-2-1-3-6(4-5)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)=-108.102 kcal/mol

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

Topological Properties
Globularity: 2.39354e-07	Sterimol/B1: 2.09775	Sterimol/B2: 2.09849	Sterimol/B3: 2.56431
Sterimol/B4: 8.13596	Sterimol/L: 16.27

Surface and Volume Properties
Accessible surface: 519.667	Positive charged surface: 359.368	Negative charged surface: 149.227	Volume: 259.375
Hydrophobic surface: 130.611	Hydrophilic surface: 389.056

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.