MMsINC Database Search


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MMsINC code: MMs00076034

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O(C(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C14H16N2O3/c1-9(17)16-13(14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3124 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.29791	SlogP: 1.38807	Reactive groups: 0

Topological Properties
Globularity: 0.0703762	Sterimol/B1: 2.01525	Sterimol/B2: 2.43209	Sterimol/B3: 3.735
Sterimol/B4: 8.87491	Sterimol/L: 13.1361

Surface and Volume Properties
Accessible surface: 487.121	Positive charged surface: 324.579	Negative charged surface: 158.793	Volume: 251.875
Hydrophobic surface: 380.359	Hydrophilic surface: 106.762

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