MMsINC Database Search


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MMsINC code: MMs01338188

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)COc1ncnc2c1cccc2

InChI:

InChI=1/C17H14N2O3/c1-21-13-8-6-12(7-9-13)16(20)10-22-17-14-4-2-3-5-15(14)18-11-19-17/h2-9,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2503 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.64569	SlogP: 2.9001	Reactive groups: 0

Topological Properties
Globularity: 0.00426157	Sterimol/B1: 2.37502	Sterimol/B2: 2.37626	Sterimol/B3: 4.07867
Sterimol/B4: 5.60597	Sterimol/L: 18.3902

Surface and Volume Properties
Accessible surface: 541.998	Positive charged surface: 344.23	Negative charged surface: 192.232	Volume: 277.875
Hydrophobic surface: 424.076	Hydrophilic surface: 117.922

Pharmacophoric Properties
Hydrogen bond donors: 0	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.