MMsINC Database Search


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MMsINC code: MMs02816217

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

OC(CC(=O)CC(O)c1cccnc1)c1cccnc1

InChI:

InChI=1/C15H16N2O3/c18-13(7-14(19)11-3-1-5-16-9-11)8-15(20)12-4-2-6-17-10-12/h1-6,9-10,14-15,19-20H,7-8H2/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8201 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -0.30017	SlogP: 1.7839	Reactive groups: 1

Topological Properties
Globularity: 0.0583187	Sterimol/B1: 2.58565	Sterimol/B2: 2.65459	Sterimol/B3: 4.33823
Sterimol/B4: 4.76912	Sterimol/L: 17.0816

Surface and Volume Properties
Accessible surface: 509.924	Positive charged surface: 347.304	Negative charged surface: 162.62	Volume: 261.375
Hydrophobic surface: 383.976	Hydrophilic surface: 125.948

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.