MMsINC Database Search


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

MMsINC code: MMs00615049

Type: Ionized
Formula: C₁₄H₁₃N₂O₂-

SMILES:

O=C([O-])c1cc(N)c(Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C14H14N2O2/c1-9-2-5-11(6-3-9)16-13-7-4-10(14(17)18)8-12(13)15/h2-8,16H,15H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0687 kcal/mol

Physical Properties
Molecular Weight: 241.27 g/mol	logS: -3.42985	SlogP: 1.68432	Reactive groups: 0

Topological Properties
Globularity: 0.0392815	Sterimol/B1: 2.56888	Sterimol/B2: 3.12023	Sterimol/B3: 3.70852
Sterimol/B4: 5.22307	Sterimol/L: 15.5177

Surface and Volume Properties
Accessible surface: 469.042	Positive charged surface: 259.796	Negative charged surface: 209.246	Volume: 237.125
Hydrophobic surface: 313.61	Hydrophilic surface: 155.432

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00615048
CHEMBRIDGE-ZINC00437901