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MMsINC code: MMs01335310

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O(C)c1cc(NC(=O)COc2ncnc3c2cccc3)cc(OC)c1

InChI:

InChI=1/C18H17N3O4/c1-23-13-7-12(8-14(9-13)24-2)21-17(22)10-25-18-15-5-3-4-6-16(15)19-11-20-18/h3-9,11H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2949 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.59325	SlogP: 2.6645	Reactive groups: 0

Topological Properties
Globularity: 0.0192342	Sterimol/B1: 2.09745	Sterimol/B2: 2.51912	Sterimol/B3: 3.82308
Sterimol/B4: 7.6989	Sterimol/L: 18.8708

Surface and Volume Properties
Accessible surface: 606.827	Positive charged surface: 434.54	Negative charged surface: 166.889	Volume: 312.75
Hydrophobic surface: 465.359	Hydrophilic surface: 141.468

Pharmacophoric Properties
Hydrogen bond donors: 1	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.