MMsINC Database Search


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

MMsINC code: MMs00491813

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O₃

SMILES:

Clc1c(\N=C\c2cc([N+](=O)[O-])ccc2O)cccc1Cl

InChI:

InChI=1/C13H8Cl2N2O3/c14-10-2-1-3-11(13(10)15)16-7-8-6-9(17(19)20)4-5-12(8)18/h1-7,18H/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2256 kcal/mol

Physical Properties
Molecular Weight: 311.124 g/mol	logS: -5.20648	SlogP: 4.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0290407	Sterimol/B1: 2.15059	Sterimol/B2: 3.10627	Sterimol/B3: 3.90141
Sterimol/B4: 5.99316	Sterimol/L: 15.5144

Surface and Volume Properties
Accessible surface: 496.086	Positive charged surface: 195.063	Negative charged surface: 301.024	Volume: 250.875
Hydrophobic surface: 369.318	Hydrophilic surface: 126.768

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.