MMsINC Database Search


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MMsINC code: MMs01491338

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(C)c1cc(NC(=O)COc2ncnc3c2cccc3)ccc1

InChI:

InChI=1/C17H15N3O3/c1-22-13-6-4-5-12(9-13)20-16(21)10-23-17-14-7-2-3-8-15(14)18-11-19-17/h2-9,11H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.293 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.54287	SlogP: 2.6559	Reactive groups: 0

Topological Properties
Globularity: 0.0148071	Sterimol/B1: 2.00236	Sterimol/B2: 3.68917	Sterimol/B3: 4.82557
Sterimol/B4: 5.0644	Sterimol/L: 19.0079

Surface and Volume Properties
Accessible surface: 566.548	Positive charged surface: 378.371	Negative charged surface: 182.597	Volume: 289.875
Hydrophobic surface: 438.331	Hydrophilic surface: 128.217

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.