MMsINC Database Search


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MMsINC code: MMs02658276

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O(C)C=1C=Cc2nc(cn2C=1)-c1ccc(cc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2741 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.10342	SlogP: 2.8342	Reactive groups: 1

Topological Properties
Globularity: 0.00325672	Sterimol/B1: 2.32701	Sterimol/B2: 2.37449	Sterimol/B3: 2.37463
Sterimol/B4: 6.33739	Sterimol/L: 16.3054

Surface and Volume Properties
Accessible surface: 481.924	Positive charged surface: 296.029	Negative charged surface: 185.895	Volume: 243.875
Hydrophobic surface: 381.663	Hydrophilic surface: 100.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.