MMsINC Database Search


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MMsINC code: MMs01752315

Type: Neutral
Formula: C₂₀H₁₆N₆

SMILES:

n1c-2n(nc1-c1cc(ccc1)C)C=Nc1n(ncc1-2)-c1ccc(cc1)C

InChI:

InChI=1/C20H16N6/c1-13-6-8-16(9-7-13)26-19-17(11-22-26)20-23-18(24-25(20)12-21-19)15-5-3-4-14(2)10-15/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.728 kcal/mol

Physical Properties
Molecular Weight: 340.39 g/mol	logS: -7.21844	SlogP: 3.93614	Reactive groups: 0

Topological Properties
Globularity: 0.00807929	Sterimol/B1: 2.68743	Sterimol/B2: 2.80435	Sterimol/B3: 3.22372
Sterimol/B4: 5.77582	Sterimol/L: 20.0512

Surface and Volume Properties
Accessible surface: 613.868	Positive charged surface: 368.154	Negative charged surface: 245.714	Volume: 329
Hydrophobic surface: 532.01	Hydrophilic surface: 81.858

Pharmacophoric Properties
Hydrogen bond donors: 0	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.