MMsINC Database Search


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MMsINC code: MMs00755267

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O(C)c1ccc(N=Nc2nc3c(n2Cc2ccccc2)cccc3)cc1

InChI:

InChI=1/C21H18N4O/c1-26-18-13-11-17(12-14-18)23-24-21-22-19-9-5-6-10-20(19)25(21)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2788 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -6.01141	SlogP: 5.775	Reactive groups: 0

Topological Properties
Globularity: 0.0529864	Sterimol/B1: 3.16261	Sterimol/B2: 4.01572	Sterimol/B3: 5.6777
Sterimol/B4: 6.21511	Sterimol/L: 17.5064

Surface and Volume Properties
Accessible surface: 616.057	Positive charged surface: 364.628	Negative charged surface: 251.429	Volume: 337.75
Hydrophobic surface: 559.807	Hydrophilic surface: 56.25

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.