MMsINC Database Search


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MMsINC code: MMs03955289

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(Nc1ccccc1)N\N=C(\C(C)C)/c1ccccc1

InChI:

InChI=1/C17H19N3O/c1-13(2)16(14-9-5-3-6-10-14)19-20-17(21)18-15-11-7-4-8-12-15/h3-13H,1-2H3,(H2,18,20,21)/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.67 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.14503	SlogP: 3.8684	Reactive groups: 0

Topological Properties
Globularity: 0.0422923	Sterimol/B1: 2.34877	Sterimol/B2: 2.64869	Sterimol/B3: 4.87836
Sterimol/B4: 7.48167	Sterimol/L: 16.3258

Surface and Volume Properties
Accessible surface: 548.298	Positive charged surface: 310.572	Negative charged surface: 237.726	Volume: 287.375
Hydrophobic surface: 441.59	Hydrophilic surface: 106.708

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.