MMsINC Database Search


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MMsINC code: MMs01365357

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O1CCOc2c1cc(NC(=O)COc1ncnc3c1cccc3)cc2

InChI:

InChI=1/C18H15N3O4/c22-17(21-12-5-6-15-16(9-12)24-8-7-23-15)10-25-18-13-3-1-2-4-14(13)19-11-20-18/h1-6,9,11H,7-8,10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1736 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -4.74209	SlogP: 2.4185	Reactive groups: 0

Topological Properties
Globularity: 0.0177632	Sterimol/B1: 2.55483	Sterimol/B2: 3.13548	Sterimol/B3: 3.39511
Sterimol/B4: 7.37703	Sterimol/L: 19.1283

Surface and Volume Properties
Accessible surface: 584.281	Positive charged surface: 397.739	Negative charged surface: 181.006	Volume: 305.375
Hydrophobic surface: 449.592	Hydrophilic surface: 134.689

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.