MMsINC Database Search


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MMsINC code: MMs00323246

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

o1nc(nc1CCC(=O)Nc1cccnc1)-c1cc(OC)ccc1

InChI:

InChI=1/C17H16N4O3/c1-23-14-6-2-4-12(10-14)17-20-16(24-21-17)8-7-15(22)19-13-5-3-9-18-11-13/h2-6,9-11H,7-8H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5876 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -3.88935	SlogP: 2.71147	Reactive groups: 0

Topological Properties
Globularity: 0.0276808	Sterimol/B1: 2.95654	Sterimol/B2: 3.06184	Sterimol/B3: 3.98176
Sterimol/B4: 4.9595	Sterimol/L: 21.4961

Surface and Volume Properties
Accessible surface: 600.127	Positive charged surface: 413.01	Negative charged surface: 187.117	Volume: 301.75
Hydrophobic surface: 480.584	Hydrophilic surface: 119.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.