MMsINC Database Search


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MMsINC code: MMs00119204

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(C)c1ccc(\N=C/2\c3c(NC\2=O)c(ccc3)C)cc1

InChI:

InChI=1/C16H14N2O2/c1-10-4-3-5-13-14(10)18-16(19)15(13)17-11-6-8-12(20-2)9-7-11/h3-9H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.171 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.1702	SlogP: 3.07652	Reactive groups: 0

Topological Properties
Globularity: 0.0264091	Sterimol/B1: 2.29628	Sterimol/B2: 2.55227	Sterimol/B3: 3.17951
Sterimol/B4: 6.22508	Sterimol/L: 15.9368

Surface and Volume Properties
Accessible surface: 495.161	Positive charged surface: 323.668	Negative charged surface: 171.493	Volume: 255.625
Hydrophobic surface: 417.505	Hydrophilic surface: 77.656

Pharmacophoric Properties
Hydrogen bond donors: 1	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.