MMsINC Database Search


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

MMsINC code: MMs01416050

Type: Neutral
Formula: C₁₄H₁₁Cl₂N₃O₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1OC(C(=O)Nc1ncc(Cl)cc1)C

InChI:

InChI=1/C14H11Cl2N3O4/c1-8(14(20)18-13-5-2-9(15)7-17-13)23-12-4-3-10(19(21)22)6-11(12)16/h2-8H,1H3,(H,17,18,20)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0344 kcal/mol

Physical Properties
Molecular Weight: 356.165 g/mol	logS: -5.07083	SlogP: 3.7026	Reactive groups: 0

Topological Properties
Globularity: 0.0347747	Sterimol/B1: 2.30185	Sterimol/B2: 2.57607	Sterimol/B3: 4.45595
Sterimol/B4: 6.32978	Sterimol/L: 18.8422

Surface and Volume Properties
Accessible surface: 563.197	Positive charged surface: 233.838	Negative charged surface: 329.36	Volume: 286.125
Hydrophobic surface: 406.502	Hydrophilic surface: 156.695

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

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.