MMsINC Database Search


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MMsINC code: MMs00786142

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C(C(=O)Nc1ccncc1)C)c1ccccc1C

InChI:

InChI=1/C15H16N2O2/c1-11-5-3-4-6-14(11)19-12(2)15(18)17-13-7-9-16-10-8-13/h3-10,12H,1-2H3,(H,16,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6336 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.66123	SlogP: 2.79602	Reactive groups: 0

Topological Properties
Globularity: 0.055885	Sterimol/B1: 2.22094	Sterimol/B2: 2.9726	Sterimol/B3: 3.88632
Sterimol/B4: 6.24214	Sterimol/L: 15.7634

Surface and Volume Properties
Accessible surface: 503.049	Positive charged surface: 329.015	Negative charged surface: 174.034	Volume: 255.375
Hydrophobic surface: 427.898	Hydrophilic surface: 75.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.