MMsINC Database Search


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MMsINC code: MMs02408456

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

Oc1ccc(N=Nc2ccc(N=Nc3ccccc3C)cc2C)cc1

InChI:

InChI=1/C20H18N4O/c1-14-5-3-4-6-19(14)23-22-17-9-12-20(15(2)13-17)24-21-16-7-10-18(25)11-8-16/h3-13,25H,1-2H3/b23-22+,24-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0151 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -5.12947	SlogP: 6.83984	Reactive groups: 0

Topological Properties
Globularity: 0.00337994	Sterimol/B1: 2.18052	Sterimol/B2: 2.20104	Sterimol/B3: 2.5094
Sterimol/B4: 8.04943	Sterimol/L: 20.7246

Surface and Volume Properties
Accessible surface: 625.96	Positive charged surface: 347.992	Negative charged surface: 277.968	Volume: 329.625
Hydrophobic surface: 574.737	Hydrophilic surface: 51.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.