MMsINC Database Search


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MMsINC code: MMs01887327

Type: Neutral
Formula: C₂₄H₁₈N₆

SMILES:

[nH]1cc(c2c1cccc2)\C=N\Nc1nc(c(nn1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H18N6/c1-3-9-17(10-4-1)22-23(18-11-5-2-6-12-18)28-30-24(27-22)29-26-16-19-15-25-21-14-8-7-13-20(19)21/h1-16,25H,(H,27,29,30)/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.173 kcal/mol

Physical Properties
Molecular Weight: 390.45 g/mol	logS: -7.11203	SlogP: 5.1329	Reactive groups: 0

Topological Properties
Globularity: 0.0124737	Sterimol/B1: 2.68383	Sterimol/B2: 3.13145	Sterimol/B3: 3.1631
Sterimol/B4: 8.53757	Sterimol/L: 18.3715

Surface and Volume Properties
Accessible surface: 664.168	Positive charged surface: 363.93	Negative charged surface: 288.694	Volume: 377.875
Hydrophobic surface: 508.325	Hydrophilic surface: 155.843

Pharmacophoric Properties
Hydrogen bond donors: 2	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.