MMsINC Database Search


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MMsINC code: MMs00121169

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(CC(=O)Nc1ncccc1)c1ccccc1C

InChI:

InChI=1/C14H14N2O2/c1-11-6-2-3-7-12(11)18-10-14(17)16-13-8-4-5-9-15-13/h2-9H,10H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7079 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.64528	SlogP: 2.40752	Reactive groups: 0

Topological Properties
Globularity: 0.00642985	Sterimol/B1: 2.04902	Sterimol/B2: 2.32368	Sterimol/B3: 2.51678
Sterimol/B4: 6.69138	Sterimol/L: 16.123

Surface and Volume Properties
Accessible surface: 488.31	Positive charged surface: 311.108	Negative charged surface: 177.202	Volume: 237.75
Hydrophobic surface: 423.577	Hydrophilic surface: 64.733

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.