MMsINC Database Search


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MMsINC code: MMs00121895

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O=C1N(c2ccc(cc2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H13NO2/c1-10-7-8-14(11(2)9-10)17-15(18)12-5-3-4-6-13(12)16(17)19/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9468 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.39298	SlogP: 3.10404	Reactive groups: 0

Topological Properties
Globularity: 0.0947738	Sterimol/B1: 3.58634	Sterimol/B2: 3.99534	Sterimol/B3: 3.9994
Sterimol/B4: 4.82158	Sterimol/L: 14.6454

Surface and Volume Properties
Accessible surface: 473.074	Positive charged surface: 248.776	Negative charged surface: 224.298	Volume: 244.625
Hydrophobic surface: 405.932	Hydrophilic surface: 67.142

Pharmacophoric Properties
Hydrogen bond donors: 0	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.