MMsINC Database Search


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MMsINC code: MMs02798225

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(CC)c1ccccc1C(=O)Nc1ccncc1

InChI:

InChI=1/C14H14N2O2/c1-2-18-13-6-4-3-5-12(13)14(17)16-11-7-9-15-10-8-11/h3-10H,2H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8278 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.47432	SlogP: 2.7326	Reactive groups: 0

Topological Properties
Globularity: 0.0305756	Sterimol/B1: 1.969	Sterimol/B2: 2.40752	Sterimol/B3: 3.07289
Sterimol/B4: 8.78849	Sterimol/L: 13.2514

Surface and Volume Properties
Accessible surface: 481.43	Positive charged surface: 332.01	Negative charged surface: 149.42	Volume: 238.625
Hydrophobic surface: 409.809	Hydrophilic surface: 71.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.