MMsINC Database Search


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

MMsINC code: MMs02193711

Type: Ionized
Formula: C₁₃H₁₀NO₂-

SMILES:

O=C([O-])c1ccccc1-c1ccc(N)cc1

InChI:

InChI=1/C13H11NO2/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(15)16/h1-8H,14H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9508 kcal/mol

Physical Properties
Molecular Weight: 212.228 g/mol	logS: -3.76199	SlogP: 1.2993	Reactive groups: 0

Topological Properties
Globularity: 0.0854246	Sterimol/B1: 2.41308	Sterimol/B2: 2.53274	Sterimol/B3: 4.19285
Sterimol/B4: 6.53777	Sterimol/L: 13.0141

Surface and Volume Properties
Accessible surface: 418.899	Positive charged surface: 218.758	Negative charged surface: 198.469	Volume: 205.75
Hydrophobic surface: 282.411	Hydrophilic surface: 136.488

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:

MMs02193710
NANOSIN-ZINC01233107