MMsINC Database Search


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

MMsINC code: MMs03070993

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1cc(nc2c1ccc(C)c2C)C1CC1

InChI:

InChI=1/C15H15NO2/c1-8-3-6-11-12(15(17)18)7-13(10-4-5-10)16-14(11)9(8)2/h3,6-7,10H,4-5H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9708 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.45255	SlogP: 2.09254	Reactive groups: 0

Topological Properties
Globularity: 0.0427057	Sterimol/B1: 2.89981	Sterimol/B2: 3.10979	Sterimol/B3: 3.29536
Sterimol/B4: 7.02539	Sterimol/L: 13.2961

Surface and Volume Properties
Accessible surface: 461.404	Positive charged surface: 257.525	Negative charged surface: 198.429	Volume: 240.25
Hydrophobic surface: 327.979	Hydrophilic surface: 133.425

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03070992
PUBCHEM-ZINC03756201