MMsINC Database Search


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MMsINC code: MMs00098766

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(CC)c1ccccc1NC(=O)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6883 kcal/mol

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

Topological Properties
Globularity: 0.0206557	Sterimol/B1: 1.969	Sterimol/B2: 2.35458	Sterimol/B3: 2.79183
Sterimol/B4: 8.79289	Sterimol/L: 13.3479

Surface and Volume Properties
Accessible surface: 481.178	Positive charged surface: 322.022	Negative charged surface: 159.156	Volume: 237
Hydrophobic surface: 405.345	Hydrophilic surface: 75.833

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.