MMsINC Database Search


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MMsINC code: MMs02125336

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O(C)c1cc2c(ncnc2Nc2ccc(O)cc2)cc1OC

InChI:

InChI=1/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-3-5-11(20)6-4-10/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)=93.851 kcal/mol

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

Topological Properties
Globularity: 0.0209543	Sterimol/B1: 2.39842	Sterimol/B2: 2.41321	Sterimol/B3: 3.05834
Sterimol/B4: 8.70567	Sterimol/L: 16.9478

Surface and Volume Properties
Accessible surface: 527.916	Positive charged surface: 381.769	Negative charged surface: 140.74	Volume: 275.25
Hydrophobic surface: 388.952	Hydrophilic surface: 138.964

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.