MMsINC Database Search


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MMsINC code: MMs01431251

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C14H16N2O3/c1-19-14(18)6-7-15-13(17)8-10-9-16-12-5-3-2-4-11(10)12/h2-5,9,16H,6-8H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3781 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.17247	SlogP: 1.38967	Reactive groups: 1

Topological Properties
Globularity: 0.0503687	Sterimol/B1: 2.45036	Sterimol/B2: 3.96529	Sterimol/B3: 4.11323
Sterimol/B4: 5.33576	Sterimol/L: 17.2444

Surface and Volume Properties
Accessible surface: 520.452	Positive charged surface: 358.315	Negative charged surface: 158.743	Volume: 249.5
Hydrophobic surface: 387.815	Hydrophilic surface: 132.637

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