MMsINC Database Search


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MMsINC code: MMs00762221

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(C)c(NC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H17N3O3/c1-13-12-15(21-24-19-18(27-21)4-3-11-22-19)7-10-17(13)23-20(25)14-5-8-16(26-2)9-6-14/h3-12H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.824 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -7.33287	SlogP: 4.45912	Reactive groups: 0

Topological Properties
Globularity: 0.00726144	Sterimol/B1: 2.12469	Sterimol/B2: 2.25906	Sterimol/B3: 3.35854
Sterimol/B4: 7.00839	Sterimol/L: 21.9478

Surface and Volume Properties
Accessible surface: 628.367	Positive charged surface: 400.086	Negative charged surface: 228.281	Volume: 338.375
Hydrophobic surface: 529.054	Hydrophilic surface: 99.313

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.