MMsINC Database Search


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MMsINC code: MMs00183647

Type: Neutral
Formula: C₂₁H₁₇N₃O₅

SMILES:

O1c2c(-c3nc(nc(NC(=O)C)c3C1=O)-c1cc(OC)c(OC)cc1)cccc2

InChI:

InChI=1/C21H17N3O5/c1-11(25)22-20-17-18(13-6-4-5-7-14(13)29-21(17)26)23-19(24-20)12-8-9-15(27-2)16(10-12)28-3/h4-10H,1-3H3,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.997 kcal/mol

Physical Properties
Molecular Weight: 391.383 g/mol	logS: -6.87035	SlogP: 3.3188	Reactive groups: 0

Topological Properties
Globularity: 0.00942373	Sterimol/B1: 1.98145	Sterimol/B2: 2.33671	Sterimol/B3: 2.50848
Sterimol/B4: 11.6472	Sterimol/L: 16.2901

Surface and Volume Properties
Accessible surface: 630.902	Positive charged surface: 415.88	Negative charged surface: 205.047	Volume: 352.5
Hydrophobic surface: 496.918	Hydrophilic surface: 133.984

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.