MMsINC Database Search


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MMsINC code: MMs00750559

Type: Neutral
Formula: C₂₂H₁₆N₄O₂

SMILES:

O(NC(=N)c1ncccc1)C(=O)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H16N4O2/c23-21(19-12-6-7-13-24-19)26-28-22(27)17-14-20(15-8-2-1-3-9-15)25-18-11-5-4-10-16(17)18/h1-14H,(H2,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.15 kcal/mol

Physical Properties
Molecular Weight: 368.396 g/mol	logS: -5.89826	SlogP: 3.98377	Reactive groups: 0

Topological Properties
Globularity: 0.000400966	Sterimol/B1: 2.17836	Sterimol/B2: 2.24033	Sterimol/B3: 2.46452
Sterimol/B4: 11.222	Sterimol/L: 18.1641

Surface and Volume Properties
Accessible surface: 645.668	Positive charged surface: 347.788	Negative charged surface: 286.808	Volume: 346.625
Hydrophobic surface: 511.925	Hydrophilic surface: 133.743

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.