MMsINC Database Search


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MMsINC code: MMs01290112

Type: Neutral
Formula: C₂₂H₁₇N₃O₄

SMILES:

Oc1ccccc1C(=O)NN=C1C=CC(=NOC(=O)\C=C\c2ccccc2)C=C1

InChI:

InChI=1/C22H17N3O4/c26-20-9-5-4-8-19(20)22(28)24-23-17-11-13-18(14-12-17)25-29-21(27)15-10-16-6-2-1-3-7-16/h1-15,26H,(H,24,28)/b15-10+,23-17-,25-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.759 kcal/mol

Physical Properties
Molecular Weight: 387.395 g/mol	logS: -5.99598	SlogP: 3.2166	Reactive groups: 0

Topological Properties
Globularity: 0.000431704	Sterimol/B1: 2.09731	Sterimol/B2: 2.17975	Sterimol/B3: 3.00481
Sterimol/B4: 8.69609	Sterimol/L: 22.48

Surface and Volume Properties
Accessible surface: 699.703	Positive charged surface: 341.054	Negative charged surface: 358.649	Volume: 362.125
Hydrophobic surface: 537.606	Hydrophilic surface: 162.097

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.