MMsINC Database Search


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MMsINC code: MMs03001126

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(Cc1nc(ccc1)COc1ccccc1N)c1ccccc1N

InChI:

InChI=1/C19H19N3O2/c20-16-8-1-3-10-18(16)23-12-14-6-5-7-15(22-14)13-24-19-11-4-2-9-17(19)21/h1-11H,12-13,20-21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.759 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.5109	SlogP: 3.9368	Reactive groups: 0

Topological Properties
Globularity: 0.00285256	Sterimol/B1: 2.37472	Sterimol/B2: 2.37647	Sterimol/B3: 3.37409
Sterimol/B4: 6.19591	Sterimol/L: 19.6005

Surface and Volume Properties
Accessible surface: 603.277	Positive charged surface: 377.077	Negative charged surface: 226.2	Volume: 317
Hydrophobic surface: 479.686	Hydrophilic surface: 123.591

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.