MMsINC Database Search


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MMsINC code: MMs00170264

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

o1c2cc(NC(=O)C)ccc2nc1-c1ccccc1

InChI:

InChI=1/C15H12N2O2/c1-10(18)16-12-7-8-13-14(9-12)19-15(17-13)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4626 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -4.91	SlogP: 3.4532	Reactive groups: 0

Topological Properties
Globularity: 0.00654057	Sterimol/B1: 2.41874	Sterimol/B2: 2.56438	Sterimol/B3: 2.92749
Sterimol/B4: 6.24855	Sterimol/L: 16.47

Surface and Volume Properties
Accessible surface: 483.722	Positive charged surface: 279.548	Negative charged surface: 204.175	Volume: 240.75
Hydrophobic surface: 393.581	Hydrophilic surface: 90.141

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.