MMsINC Database Search


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MMsINC code: MMs00168823

Type: Neutral
Formula: C₁₈H₁₇N₃O₅

SMILES:

O(C)c1cc2c(NC(=O)C(C(=O)Nc3ncccc3C)=C2O)cc1OC

InChI:

InChI=1/C18H17N3O5/c1-9-5-4-6-19-16(9)21-18(24)14-15(22)10-7-12(25-2)13(26-3)8-11(10)20-17(14)23/h4-8H,1-3H3,(H,19,21,24)(H2,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.068 kcal/mol

Physical Properties
Molecular Weight: 355.35 g/mol	logS: -3.20964	SlogP: 2.26712	Reactive groups: 0

Topological Properties
Globularity: 0.0679915	Sterimol/B1: 2.25125	Sterimol/B2: 5.02343	Sterimol/B3: 5.34939
Sterimol/B4: 6.30796	Sterimol/L: 18.1131

Surface and Volume Properties
Accessible surface: 599.996	Positive charged surface: 421.715	Negative charged surface: 178.281	Volume: 317.625
Hydrophobic surface: 441.689	Hydrophilic surface: 158.307

Pharmacophoric Properties
Hydrogen bond donors: 3	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.