MMsINC Database Search


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

MMsINC code: MMs02827587

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([O-])Cc1cc(cc(N)c1)-c1ccccc1

InChI:

InChI=1/C14H13NO2/c15-13-7-10(8-14(16)17)6-12(9-13)11-4-2-1-3-5-11/h1-7,9H,8,15H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9805 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -3.82346	SlogP: 1.22817	Reactive groups: 0

Topological Properties
Globularity: 0.0894167	Sterimol/B1: 3.27862	Sterimol/B2: 3.67525	Sterimol/B3: 3.87233
Sterimol/B4: 5.66722	Sterimol/L: 13.7193

Surface and Volume Properties
Accessible surface: 448.24	Positive charged surface: 240.625	Negative charged surface: 203.443	Volume: 225.25
Hydrophobic surface: 299.459	Hydrophilic surface: 148.781

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:

MMs02827586
PUBCHEM-ZINC01854397