MMsINC Database Search


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MMsINC code: MMs03076730

Type: Neutral
Formula: C₂₄H₁₂N₄

SMILES:

n1c2c3c(c4c1cccc4)ccnc3c1nccc3c1c2nc1c3cccc1

InChI:

InChI=1/C24H12N4/c1-3-7-17-13(5-1)15-9-11-25-21-19(15)23(27-17)24-20-16(10-12-26-22(20)21)14-6-2-4-8-18(14)28-24/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.147 kcal/mol

Physical Properties
Molecular Weight: 356.388 g/mol	logS: -6.8839	SlogP: 5.6236	Reactive groups: 0

Topological Properties
Globularity: 5.01415e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09879	Sterimol/B3: 3.60892
Sterimol/B4: 7.42438	Sterimol/L: 16.2032

Surface and Volume Properties
Accessible surface: 562.808	Positive charged surface: 317.648	Negative charged surface: 211.946	Volume: 333.125
Hydrophobic surface: 480.928	Hydrophilic surface: 81.88

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.