MMsINC Database Search


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MMsINC code: MMs01606646

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2nc3n(c2)C=CC(=C3)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.18 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -3.52758	SlogP: 2.5748	Reactive groups: 0

Topological Properties
Globularity: 0.0127302	Sterimol/B1: 2.07629	Sterimol/B2: 2.69117	Sterimol/B3: 3.27573
Sterimol/B4: 7.50374	Sterimol/L: 20.9768

Surface and Volume Properties
Accessible surface: 626.876	Positive charged surface: 387.661	Negative charged surface: 239.214	Volume: 315.875
Hydrophobic surface: 489.007	Hydrophilic surface: 137.869

Pharmacophoric Properties
Hydrogen bond donors: 1	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.