MMsINC Database Search


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MMsINC code: MMs00941694

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

Oc1ccccc1CNc1ncc(n1C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9708 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.08244	SlogP: 4.0304	Reactive groups: 0

Topological Properties
Globularity: 0.0530653	Sterimol/B1: 2.47388	Sterimol/B2: 3.35296	Sterimol/B3: 4.59584
Sterimol/B4: 5.79812	Sterimol/L: 17.39

Surface and Volume Properties
Accessible surface: 532.925	Positive charged surface: 344.611	Negative charged surface: 188.314	Volume: 281.125
Hydrophobic surface: 452.433	Hydrophilic surface: 80.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.