MMsINC Database Search


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

MMsINC code: MMs03157750

Type: Neutral
Formula: C₁₅H₉ClN₂O₃

SMILES:

Clc1ccc(cc1)/C(=C\c1cc([N+](=O)[O-])c(O)cc1)/C#N

InChI:

InChI=1/C15H9ClN2O3/c16-13-4-2-11(3-5-13)12(9-17)7-10-1-6-15(19)14(8-10)18(20)21/h1-8,19H/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7949 kcal/mol

Physical Properties
Molecular Weight: 300.701 g/mol	logS: -5.18169	SlogP: 4.01798	Reactive groups: 0

Topological Properties
Globularity: 0.0736481	Sterimol/B1: 2.48695	Sterimol/B2: 4.38691	Sterimol/B3: 4.69738
Sterimol/B4: 5.05607	Sterimol/L: 16.1095

Surface and Volume Properties
Accessible surface: 501.407	Positive charged surface: 201.18	Negative charged surface: 300.227	Volume: 260
Hydrophobic surface: 335.098	Hydrophilic surface: 166.309

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.