MMsINC Database Search


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

MMsINC code: MMs01074183

Type: Ionized
Formula: C₁₃H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc(N)c(Nc2ccccc2)cc1

InChI:

InChI=1/C13H12N2O2/c14-11-8-9(13(16)17)6-7-12(11)15-10-4-2-1-3-5-10/h1-8,15H,14H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8166 kcal/mol

Physical Properties
Molecular Weight: 227.243 g/mol	logS: -2.95593	SlogP: 1.3759	Reactive groups: 0

Topological Properties
Globularity: 0.0465532	Sterimol/B1: 2.69952	Sterimol/B2: 3.05915	Sterimol/B3: 3.43401
Sterimol/B4: 5.2627	Sterimol/L: 14.3718

Surface and Volume Properties
Accessible surface: 440.735	Positive charged surface: 233.003	Negative charged surface: 207.732	Volume: 218.25
Hydrophobic surface: 289.262	Hydrophilic surface: 151.473

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:

MMs01074182
CHEMSTAR-ZINC00259285