MMsINC Database Search


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MMsINC code: MMs02379864

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O=C1N(NC(=O)C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H12N2O2/c18-14-13(11-7-3-1-4-8-11)15(19)17(16-14)12-9-5-2-6-10-12/h1-10,13H,(H,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7442 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.61824	SlogP: 1.8482	Reactive groups: 0

Topological Properties
Globularity: 0.112315	Sterimol/B1: 3.0876	Sterimol/B2: 3.16446	Sterimol/B3: 4.53867
Sterimol/B4: 5.83767	Sterimol/L: 14.3232

Surface and Volume Properties
Accessible surface: 466.157	Positive charged surface: 232.057	Negative charged surface: 234.1	Volume: 239
Hydrophobic surface: 371.998	Hydrophilic surface: 94.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.