MMsINC Database Search


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MMsINC code: MMs02293708

Type: Neutral
Formula: C₂₀H₁₄N₄

SMILES:

[nH]1cc(c2c1cccc2)-c1ncc(nc1)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H14N4/c1-3-7-17-13(5-1)15(9-21-17)19-11-24-20(12-23-19)16-10-22-18-8-4-2-6-14(16)18/h1-12,21-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9548 kcal/mol

Physical Properties
Molecular Weight: 310.36 g/mol	logS: -4.23876	SlogP: 4.7732	Reactive groups: 0

Topological Properties
Globularity: 1.2901e-06	Sterimol/B1: 2.0984	Sterimol/B2: 2.10956	Sterimol/B3: 2.61324
Sterimol/B4: 6.36432	Sterimol/L: 17.9146

Surface and Volume Properties
Accessible surface: 552.008	Positive charged surface: 309.591	Negative charged surface: 230.48	Volume: 300.875
Hydrophobic surface: 435.516	Hydrophilic surface: 116.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.