MMsINC Database Search


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MMsINC code: MMs03756382

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O(C(C#N)C)C(=O)\C=C/c1nc2c(cc1)cccc2

InChI:

InChI=1/C15H12N2O2/c1-11(10-16)19-15(18)9-8-13-7-6-12-4-2-3-5-14(12)17-13/h2-9,11H,1H3/b9-8-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4888 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.71847	SlogP: 2.70328	Reactive groups: 0

Topological Properties
Globularity: 0.0349908	Sterimol/B1: 2.48389	Sterimol/B2: 3.28557	Sterimol/B3: 3.43547
Sterimol/B4: 7.14187	Sterimol/L: 14.4293

Surface and Volume Properties
Accessible surface: 474.554	Positive charged surface: 243.596	Negative charged surface: 224.736	Volume: 245.75
Hydrophobic surface: 339.735	Hydrophilic surface: 134.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.