MMsINC Database Search


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

MMsINC code: MMs02791729

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])Cc1ccccc1-c1ccccc1NC

InChI:

InChI=1/C15H15NO2/c1-16-14-9-5-4-8-13(14)12-7-3-2-6-11(12)10-15(17)18/h2-9,16H,10H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5795 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.89904	SlogP: 1.68767	Reactive groups: 0

Topological Properties
Globularity: 0.243557	Sterimol/B1: 2.44712	Sterimol/B2: 2.73262	Sterimol/B3: 4.90076
Sterimol/B4: 7.25823	Sterimol/L: 11.1537

Surface and Volume Properties
Accessible surface: 457.028	Positive charged surface: 278.7	Negative charged surface: 177.93	Volume: 240.375
Hydrophobic surface: 375.22	Hydrophilic surface: 81.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs02791728
PUBCHEM-ZINC01257538