MMsINC Database Search


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MMsINC code: MMs00095690

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)C(=O)c1cccnc1

InChI:

InChI=1/C16H14N2O2/c19-15-9-14(12-5-2-1-3-6-12)11-18(15)16(20)13-7-4-8-17-10-13/h1-8,10,14H,9,11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7725 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -2.28888	SlogP: 2.2379	Reactive groups: 0

Topological Properties
Globularity: 0.0913198	Sterimol/B1: 3.24714	Sterimol/B2: 3.48878	Sterimol/B3: 4.26793
Sterimol/B4: 6.8932	Sterimol/L: 14.4314

Surface and Volume Properties
Accessible surface: 482.348	Positive charged surface: 285.229	Negative charged surface: 197.119	Volume: 252.375
Hydrophobic surface: 388.239	Hydrophilic surface: 94.109

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.