MMsINC Database Search


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MMsINC code: MMs01558916

Type: Neutral
Formula: C₂₂H₁₄N₄

SMILES:

[nH]1nc(c2c1c1c(n3c4c(nc23)cccc4)cccc1)-c1ccccc1

InChI:

InChI=1/C22H14N4/c1-2-8-14(9-3-1)20-19-21(25-24-20)15-10-4-6-12-17(15)26-18-13-7-5-11-16(18)23-22(19)26/h1-13H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.568 kcal/mol

Physical Properties
Molecular Weight: 334.382 g/mol	logS: -7.94735	SlogP: 5.184	Reactive groups: 0

Topological Properties
Globularity: 0.017053	Sterimol/B1: 2.74165	Sterimol/B2: 2.765	Sterimol/B3: 6.29126
Sterimol/B4: 6.37557	Sterimol/L: 14.8969

Surface and Volume Properties
Accessible surface: 549.237	Positive charged surface: 274.575	Negative charged surface: 263.036	Volume: 318.625
Hydrophobic surface: 483.785	Hydrophilic surface: 65.452

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.