MMsINC Database Search


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MMsINC code: MMs01350100

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

o1c2c(ncnc2NCc2cc(OC)c(OC)cc2)c2c1cccc2

InChI:

InChI=1/C19H17N3O3/c1-23-15-8-7-12(9-16(15)24-2)10-20-19-18-17(21-11-22-19)13-5-3-4-6-14(13)25-18/h3-9,11H,10H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2645 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -5.52493	SlogP: 4.2717	Reactive groups: 0

Topological Properties
Globularity: 0.112485	Sterimol/B1: 2.83344	Sterimol/B2: 2.8794	Sterimol/B3: 6.77497
Sterimol/B4: 7.54076	Sterimol/L: 17.9957

Surface and Volume Properties
Accessible surface: 616.875	Positive charged surface: 445.799	Negative charged surface: 164.537	Volume: 317.25
Hydrophobic surface: 499.112	Hydrophilic surface: 117.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.