MMsINC Database Search


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MMsINC code: MMs02630698

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

OC(C(O)(C)c1ncccc1)(C)c1ncccc1

InChI:

InChI=1/C14H16N2O2/c1-13(17,11-7-3-5-9-15-11)14(2,18)12-8-4-6-10-16-12/h3-10,17-18H,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.707 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -1.16524	SlogP: 2.2148	Reactive groups: 0

Topological Properties
Globularity: 0.0951192	Sterimol/B1: 2.36711	Sterimol/B2: 2.53453	Sterimol/B3: 4.37646
Sterimol/B4: 5.74146	Sterimol/L: 14.0511

Surface and Volume Properties
Accessible surface: 451.875	Positive charged surface: 295.05	Negative charged surface: 156.825	Volume: 237.375
Hydrophobic surface: 361.115	Hydrophilic surface: 90.76

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.