MMsINC Database Search


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MMsINC code: MMs01735242

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

o1c2c(cccc2)c(C)c1C(=O)NCc1ccncc1

InChI:

InChI=1/C16H14N2O2/c1-11-13-4-2-3-5-14(13)20-15(11)16(19)18-10-12-6-8-17-9-7-12/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5674 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.79949	SlogP: 3.33262	Reactive groups: 0

Topological Properties
Globularity: 0.0527197	Sterimol/B1: 2.0088	Sterimol/B2: 3.62003	Sterimol/B3: 3.62499
Sterimol/B4: 7.43724	Sterimol/L: 15.5538

Surface and Volume Properties
Accessible surface: 513.389	Positive charged surface: 335.72	Negative charged surface: 171.742	Volume: 260.5
Hydrophobic surface: 443.586	Hydrophilic surface: 69.803

Pharmacophoric Properties
Hydrogen bond donors: 1	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.