MMsINC Database Search


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MMsINC code: MMs01753795

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(C)c1ccccc1C(=O)NCc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7724 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.09115	SlogP: 2.2866	Reactive groups: 0

Topological Properties
Globularity: 0.0629869	Sterimol/B1: 2.56992	Sterimol/B2: 3.62215	Sterimol/B3: 3.62249
Sterimol/B4: 6.92604	Sterimol/L: 14.0522

Surface and Volume Properties
Accessible surface: 484.834	Positive charged surface: 344.149	Negative charged surface: 140.684	Volume: 238
Hydrophobic surface: 424.064	Hydrophilic surface: 60.77

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.