MMsINC Database Search


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

MMsINC code: MMs01505323

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₂O₃

SMILES:

Clc1cc(C)c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C14H10Cl2N2O3/c1-8-6-9(15)2-4-12(8)17-14(19)11-7-10(16)3-5-13(11)18(20)21/h2-7H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4555 kcal/mol

Physical Properties
Molecular Weight: 325.151 g/mol	logS: -5.77415	SlogP: 4.46232	Reactive groups: 0

Topological Properties
Globularity: 0.027041	Sterimol/B1: 2.55954	Sterimol/B2: 2.90787	Sterimol/B3: 3.41517
Sterimol/B4: 7.36328	Sterimol/L: 15.2667

Surface and Volume Properties
Accessible surface: 504.923	Positive charged surface: 176.124	Negative charged surface: 328.8	Volume: 265.75
Hydrophobic surface: 412.845	Hydrophilic surface: 92.078

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