MMsINC Database Search


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MMsINC code: MMs02132574

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

o1cncc1-c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C16H12N2O2/c19-16(13-4-2-1-3-5-13)18-14-8-6-12(7-9-14)15-10-17-11-20-15/h1-11H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8436 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -4.56458	SlogP: 3.5939	Reactive groups: 0

Topological Properties
Globularity: 0.0106748	Sterimol/B1: 2.43177	Sterimol/B2: 2.66825	Sterimol/B3: 3.75853
Sterimol/B4: 3.91132	Sterimol/L: 17.7445

Surface and Volume Properties
Accessible surface: 491.475	Positive charged surface: 293.591	Negative charged surface: 197.884	Volume: 253.5
Hydrophobic surface: 384.948	Hydrophilic surface: 106.527

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