MMsINC Database Search


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MMsINC code: MMs01312148

Type: Neutral
Formula: C₂₃H₁₇N₃O₃

SMILES:

O(C(=O)c1ccccc1)CC(=O)c1ccc(-n2nncc2-c2ccccc2)cc1

InChI:

InChI=1/C23H17N3O3/c27-22(16-29-23(28)19-9-5-2-6-10-19)18-11-13-20(14-12-18)26-21(15-24-25-26)17-7-3-1-4-8-17/h1-15H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.886 kcal/mol

Physical Properties
Molecular Weight: 383.407 g/mol	logS: -5.93521	SlogP: 3.974	Reactive groups: 0

Topological Properties
Globularity: 0.0216299	Sterimol/B1: 2.3272	Sterimol/B2: 2.54013	Sterimol/B3: 4.05933
Sterimol/B4: 8.1551	Sterimol/L: 19.8036

Surface and Volume Properties
Accessible surface: 654.141	Positive charged surface: 332.448	Negative charged surface: 321.694	Volume: 362.375
Hydrophobic surface: 522.426	Hydrophilic surface: 131.715

Pharmacophoric Properties
Hydrogen bond donors: 0	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.