MMsINC Database Search


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MMsINC code: MMs02662913

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

Oc1ccccc1NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H13NO2/c19-16-11-4-3-10-15(16)18-17(20)14-9-5-7-12-6-1-2-8-13(12)14/h1-11,19H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7396 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -4.8708	SlogP: 3.7977	Reactive groups: 0

Topological Properties
Globularity: 0.0218472	Sterimol/B1: 2.71427	Sterimol/B2: 3.00956	Sterimol/B3: 3.12715
Sterimol/B4: 6.83243	Sterimol/L: 14.7334

Surface and Volume Properties
Accessible surface: 482.922	Positive charged surface: 257.256	Negative charged surface: 214.595	Volume: 254.125
Hydrophobic surface: 413.401	Hydrophilic surface: 69.521

Pharmacophoric Properties
Hydrogen bond donors: 2	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.