MMsINC Database Search


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

MMsINC code: MMs02127715

Type: Neutral
Formula: C₁₄H₇ClN₂O₄

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(Oc1ccc(cc1)C#N)=O

InChI:

InChI=1/C14H7ClN2O4/c15-10-3-6-12(13(7-10)17(19)20)14(18)21-11-4-1-9(8-16)2-5-11/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1193 kcal/mol

Physical Properties
Molecular Weight: 302.673 g/mol	logS: -5.37439	SlogP: 3.33908	Reactive groups: 0

Topological Properties
Globularity: 0.012451	Sterimol/B1: 2.26042	Sterimol/B2: 3.43694	Sterimol/B3: 3.95807
Sterimol/B4: 5.15003	Sterimol/L: 17.2877

Surface and Volume Properties
Accessible surface: 500.092	Positive charged surface: 187.351	Negative charged surface: 312.74	Volume: 248.625
Hydrophobic surface: 329.587	Hydrophilic surface: 170.505

Pharmacophoric Properties
Hydrogen bond donors: 0	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.