MMsINC Database Search


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MMsINC code: MMs01331629

Type: Neutral
Formula: C₂₂H₁₈N₄

SMILES:

n1n(cc(\C=N\Cc2cccnc2)c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H18N4/c1-3-9-19(10-4-1)22-20(16-24-15-18-8-7-13-23-14-18)17-26(25-22)21-11-5-2-6-12-21/h1-14,16-17H,15H2/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6737 kcal/mol

Physical Properties
Molecular Weight: 338.414 g/mol	logS: -4.54461	SlogP: 4.8198	Reactive groups: 0

Topological Properties
Globularity: 0.0532102	Sterimol/B1: 2.87879	Sterimol/B2: 3.89935	Sterimol/B3: 3.95022
Sterimol/B4: 8.27332	Sterimol/L: 17.3607

Surface and Volume Properties
Accessible surface: 598.457	Positive charged surface: 360.734	Negative charged surface: 237.723	Volume: 345.625
Hydrophobic surface: 531.074	Hydrophilic surface: 67.383

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.