MMsINC Database Search


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MMsINC code: MMs00830027

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)Nc1ncccc1

InChI:

InChI=1/C18H17N3O4/c22-16-10-9-14(17(23)20-15-8-4-5-11-19-15)21(16)18(24)25-12-13-6-2-1-3-7-13/h1-8,11,14H,9-10,12H2,(H,19,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5904 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -3.17123	SlogP: 2.6143	Reactive groups: 0

Topological Properties
Globularity: 0.0674274	Sterimol/B1: 3.30425	Sterimol/B2: 3.79875	Sterimol/B3: 4.20956
Sterimol/B4: 6.56077	Sterimol/L: 18.0301

Surface and Volume Properties
Accessible surface: 614.356	Positive charged surface: 376.994	Negative charged surface: 237.361	Volume: 314.75
Hydrophobic surface: 493.596	Hydrophilic surface: 120.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.