MMsINC Database Search


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MMsINC code: MMs03203284

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

o1c2c(nc1CNC1=CC(CC)=C(NC1=O)C)cccc2

InChI:

InChI=1/C16H17N3O2/c1-3-11-8-13(16(20)18-10(11)2)17-9-15-19-12-6-4-5-7-14(12)21-15/h4-8,17H,3,9H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6521 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.59089	SlogP: 2.8815	Reactive groups: 0

Topological Properties
Globularity: 0.0449633	Sterimol/B1: 2.27923	Sterimol/B2: 3.33354	Sterimol/B3: 4.38954
Sterimol/B4: 6.62508	Sterimol/L: 16.539

Surface and Volume Properties
Accessible surface: 536.972	Positive charged surface: 334.65	Negative charged surface: 202.322	Volume: 273.75
Hydrophobic surface: 393.378	Hydrophilic surface: 143.594

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.