MMsINC Database Search


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MMsINC code: MMs02582041

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O(C)c1cc2c(ncnc2Nc2cc(O)ccc2)cc1OC

InChI:

InChI=1/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2793 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.80481	SlogP: 3.0962	Reactive groups: 0

Topological Properties
Globularity: 0.0297281	Sterimol/B1: 2.39001	Sterimol/B2: 2.86451	Sterimol/B3: 3.21031
Sterimol/B4: 8.57054	Sterimol/L: 16.3556

Surface and Volume Properties
Accessible surface: 527.419	Positive charged surface: 381.656	Negative charged surface: 140.357	Volume: 275.25
Hydrophobic surface: 388.558	Hydrophilic surface: 138.861

Pharmacophoric Properties
Hydrogen bond donors: 2	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.