MMsINC Database Search


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MMsINC code: MMs00799806

Type: Neutral
Formula: C₂₁H₁₅N₃O₃

SMILES:

o1c2c(cc1C(=O)Nc1ccc(NC(=O)c3cccnc3)cc1)cccc2

InChI:

InChI=1/C21H15N3O3/c25-20(15-5-3-11-22-13-15)23-16-7-9-17(10-8-16)24-21(26)19-12-14-4-1-2-6-18(14)27-19/h1-13H,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.239 kcal/mol

Physical Properties
Molecular Weight: 357.369 g/mol	logS: -5.66497	SlogP: 4.3324	Reactive groups: 0

Topological Properties
Globularity: 0.0172228	Sterimol/B1: 2.52395	Sterimol/B2: 3.38664	Sterimol/B3: 3.68655
Sterimol/B4: 3.97737	Sterimol/L: 22.2487

Surface and Volume Properties
Accessible surface: 625.628	Positive charged surface: 371.236	Negative charged surface: 249.016	Volume: 331.5
Hydrophobic surface: 518.927	Hydrophilic surface: 106.701

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.