MMsINC Database Search


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MMsINC code: MMs00868092

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

OCCNc1nc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C17H17N3O/c1-12-6-8-13(9-7-12)16-19-15-5-3-2-4-14(15)17(20-16)18-10-11-21/h2-9,21H,10-11H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1034 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -5.19918	SlogP: 3.00942	Reactive groups: 0

Topological Properties
Globularity: 0.0137264	Sterimol/B1: 2.55396	Sterimol/B2: 2.76851	Sterimol/B3: 5.37256
Sterimol/B4: 7.03447	Sterimol/L: 14.5349

Surface and Volume Properties
Accessible surface: 539.978	Positive charged surface: 336.438	Negative charged surface: 192.919	Volume: 281.875
Hydrophobic surface: 447.56	Hydrophilic surface: 92.418

Pharmacophoric Properties
Hydrogen bond donors: 2	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.