MMsINC Database Search


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

MMsINC code: MMs02620856

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

Oc1cnccc1C(=O)c1ccccc1

InChI:

InChI=1/C12H9NO2/c14-11-8-13-7-6-10(11)12(15)9-4-2-1-3-5-9/h1-8,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5048 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -1.8376	SlogP: 2.0182	Reactive groups: 0

Topological Properties
Globularity: 0.181458	Sterimol/B1: 3.16875	Sterimol/B2: 3.36496	Sterimol/B3: 4.42068
Sterimol/B4: 5.11238	Sterimol/L: 11.6587

Surface and Volume Properties
Accessible surface: 394.518	Positive charged surface: 241.408	Negative charged surface: 153.11	Volume: 190.125
Hydrophobic surface: 303.137	Hydrophilic surface: 91.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.