MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00098380

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

Oc1ccccc1\C=N\NC(=O)Cc1ccccc1

InChI:

InChI=1/C15H14N2O2/c18-14-9-5-4-8-13(14)11-16-17-15(19)10-12-6-2-1-3-7-12/h1-9,11,18H,10H2,(H,17,19)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2203 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.23767	SlogP: 2.08497	Reactive groups: 0

Topological Properties
Globularity: 0.0435142	Sterimol/B1: 3.15165	Sterimol/B2: 3.6118	Sterimol/B3: 3.67984
Sterimol/B4: 4.888	Sterimol/L: 16.5744

Surface and Volume Properties
Accessible surface: 508.579	Positive charged surface: 312.615	Negative charged surface: 195.964	Volume: 251.25
Hydrophobic surface: 402.742	Hydrophilic surface: 105.837

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.