MMsINC Database Search


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

MMsINC code: MMs02797286

Type: Ionized
Formula: C₁₃H₁₁N₂O₂-

SMILES:

O=C([O-])c1cccnc1Nc1cc(ccc1)C

InChI:

InChI=1/C13H12N2O2/c1-9-4-2-5-10(8-9)15-12-11(13(16)17)6-3-7-14-12/h2-8H,1H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9927 kcal/mol

Physical Properties
Molecular Weight: 227.243 g/mol	logS: -2.76209	SlogP: 1.49712	Reactive groups: 0

Topological Properties
Globularity: 0.00533133	Sterimol/B1: 2.13024	Sterimol/B2: 2.52016	Sterimol/B3: 3.90824
Sterimol/B4: 5.71168	Sterimol/L: 13.6928

Surface and Volume Properties
Accessible surface: 438.805	Positive charged surface: 247.739	Negative charged surface: 191.066	Volume: 217.875
Hydrophobic surface: 344.801	Hydrophilic surface: 94.004

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02797285
PUBCHEM-ZINC01329540