MMsINC Database Search


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MMsINC code: MMs01975513

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

Oc1cc(Nc2nc(nc3c2cccc3)C(OCC)=O)ccc1

InChI:

InChI=1/C17H15N3O3/c1-2-23-17(22)16-19-14-9-4-3-8-13(14)15(20-16)18-11-6-5-7-12(21)10-11/h3-10,21H,2H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8189 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.24481	SlogP: 3.2557	Reactive groups: 0

Topological Properties
Globularity: 0.0425374	Sterimol/B1: 2.67086	Sterimol/B2: 3.34663	Sterimol/B3: 3.70289
Sterimol/B4: 9.28103	Sterimol/L: 14.676

Surface and Volume Properties
Accessible surface: 562.666	Positive charged surface: 347.786	Negative charged surface: 209.497	Volume: 286.625
Hydrophobic surface: 404.305	Hydrophilic surface: 158.361

Pharmacophoric Properties
Hydrogen bond donors: 2	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.