MMsINC Database Search


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MMsINC code: MMs00928117

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)COc2ccc(cc2)C)ccc1

InChI:

InChI=1/C21H17N3O3/c1-14-7-9-17(10-8-14)26-13-19(25)23-16-5-2-4-15(12-16)21-24-20-18(27-21)6-3-11-22-20/h2-12H,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.428 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -7.67276	SlogP: 4.21572	Reactive groups: 0

Topological Properties
Globularity: 0.010725	Sterimol/B1: 2.43875	Sterimol/B2: 3.1335	Sterimol/B3: 4.83033
Sterimol/B4: 7.73083	Sterimol/L: 20.0241

Surface and Volume Properties
Accessible surface: 651	Positive charged surface: 393.79	Negative charged surface: 257.21	Volume: 337.125
Hydrophobic surface: 536.764	Hydrophilic surface: 114.236

Pharmacophoric Properties
Hydrogen bond donors: 1	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.