MMsINC Database Search


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MMsINC code: MMs01881221

Type: Neutral
Formula: C₂₂H₁₆N₄O

SMILES:

Oc1ccccc1\C=N\c1cc2c(n(c3nc4c(nc23)cccc4)C)cc1

InChI:

InChI=1/C22H16N4O/c1-26-19-11-10-15(23-13-14-6-2-5-9-20(14)27)12-16(19)21-22(26)25-18-8-4-3-7-17(18)24-21/h2-13,27H,1H3/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.373 kcal/mol

Physical Properties
Molecular Weight: 352.397 g/mol	logS: -5.95588	SlogP: 5.0901	Reactive groups: 0

Topological Properties
Globularity: 0.0168691	Sterimol/B1: 2.1141	Sterimol/B2: 2.9508	Sterimol/B3: 3.28674
Sterimol/B4: 8.95237	Sterimol/L: 19.3859

Surface and Volume Properties
Accessible surface: 620.766	Positive charged surface: 383.466	Negative charged surface: 231.739	Volume: 339.25
Hydrophobic surface: 525.774	Hydrophilic surface: 94.992

Pharmacophoric Properties
Hydrogen bond donors: 1	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.