MMsINC Database Search


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MMsINC code: MMs03075513

Type: Neutral
Formula: C₂₂H₁₆N₄O₄

SMILES:

O(C)c1ccccc1N1C(=O)\C(=C/c2cnc(nc2)-c2ccccc2)\C(=O)NC1=O

InChI:

InChI=1/C22H16N4O4/c1-30-18-10-6-5-9-17(18)26-21(28)16(20(27)25-22(26)29)11-14-12-23-19(24-13-14)15-7-3-2-4-8-15/h2-13H,1H3,(H,25,27,29)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.679 kcal/mol

Physical Properties
Molecular Weight: 400.394 g/mol	logS: -6.16787	SlogP: 2.8186	Reactive groups: 0

Topological Properties
Globularity: 0.0427457	Sterimol/B1: 2.33145	Sterimol/B2: 2.4187	Sterimol/B3: 5.42911
Sterimol/B4: 7.00721	Sterimol/L: 20.5402

Surface and Volume Properties
Accessible surface: 653.224	Positive charged surface: 407.274	Negative charged surface: 240.302	Volume: 359.625
Hydrophobic surface: 513.08	Hydrophilic surface: 140.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.