MMsINC Database Search


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MMsINC code: MMs03936429

Type: Neutral
Formula: C₂₀H₁₂N₄

SMILES:

n1ccccc1-c1nc2c3c(c4c(c2nn1)cccc4)cccc3

InChI:

InChI=1/C20H12N4/c1-3-9-15-13(7-1)14-8-2-4-10-16(14)19-18(15)22-20(24-23-19)17-11-5-6-12-21-17/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.951 kcal/mol

Physical Properties
Molecular Weight: 308.344 g/mol	logS: -6.77556	SlogP: 4.3932	Reactive groups: 0

Topological Properties
Globularity: 1.323e-07	Sterimol/B1: 2.09738	Sterimol/B2: 2.09966	Sterimol/B3: 2.79211
Sterimol/B4: 8.89677	Sterimol/L: 15.9766

Surface and Volume Properties
Accessible surface: 529.819	Positive charged surface: 272.31	Negative charged surface: 235.367	Volume: 293.625
Hydrophobic surface: 459.279	Hydrophilic surface: 70.54

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.