MMsINC Database Search


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MMsINC code: MMs02819267

Type: Neutral
Formula: C₂₀H₁₂N₆

SMILES:

n1c2nc3c(nc2nc(c1-c1ncccc1)-c1ncccc1)cccc3

InChI:

InChI=1/C20H12N6/c1-2-8-14-13(7-1)23-19-20(24-14)26-18(16-10-4-6-12-22-16)17(25-19)15-9-3-5-11-21-15/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.719 kcal/mol

Physical Properties
Molecular Weight: 336.358 g/mol	logS: -5.6142	SlogP: 3.697	Reactive groups: 0

Topological Properties
Globularity: 0.0175617	Sterimol/B1: 2.74474	Sterimol/B2: 3.15826	Sterimol/B3: 5.31715
Sterimol/B4: 6.42374	Sterimol/L: 15.5386

Surface and Volume Properties
Accessible surface: 563.09	Positive charged surface: 332.869	Negative charged surface: 230.221	Volume: 311.75
Hydrophobic surface: 453.848	Hydrophilic surface: 109.242

Pharmacophoric Properties
Hydrogen bond donors: 0	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.