MMsINC Database Search


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MMsINC code: MMs00590410

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O(C(C)C)c1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C17H17N3O/c1-12(2)21-14-9-7-13(8-10-14)20-17-15-5-3-4-6-16(15)18-11-19-17/h3-12H,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8325 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.7708	SlogP: 4.1606	Reactive groups: 0

Topological Properties
Globularity: 0.0376865	Sterimol/B1: 1.969	Sterimol/B2: 4.22022	Sterimol/B3: 4.75751
Sterimol/B4: 4.93283	Sterimol/L: 17.065

Surface and Volume Properties
Accessible surface: 532.745	Positive charged surface: 334.793	Negative charged surface: 192.763	Volume: 278.875
Hydrophobic surface: 413.197	Hydrophilic surface: 119.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.