MMsINC Database Search


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MMsINC code: MMs01901380

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

OCCNc1nc(nc2c1cccc2)-c1ccccc1C

InChI:

InChI=1/C17H17N3O/c1-12-6-2-3-7-13(12)17-19-15-9-5-4-8-14(15)16(20-17)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)=68.4518 kcal/mol

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

Topological Properties
Globularity: 0.0715508	Sterimol/B1: 2.28915	Sterimol/B2: 4.4816	Sterimol/B3: 5.30934
Sterimol/B4: 6.83682	Sterimol/L: 13.8485

Surface and Volume Properties
Accessible surface: 532.43	Positive charged surface: 334.349	Negative charged surface: 187.779	Volume: 279.375
Hydrophobic surface: 445.567	Hydrophilic surface: 86.863

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.