MMsINC Database Search


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

MMsINC code: MMs02322368

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃O₂

SMILES:

Clc1cc2nc([nH]c2cc1Cl)CNc1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H11Cl2N3O2/c16-10-5-12-13(6-11(10)17)20-14(19-12)7-18-9-3-1-8(2-4-9)15(21)22/h1-6,18H,7H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7555 kcal/mol

Physical Properties
Molecular Weight: 336.178 g/mol	logS: -4.63874	SlogP: 4.4464	Reactive groups: 0

Topological Properties
Globularity: 0.0453554	Sterimol/B1: 2.37575	Sterimol/B2: 3.04831	Sterimol/B3: 4.30262
Sterimol/B4: 4.5841	Sterimol/L: 18.7568

Surface and Volume Properties
Accessible surface: 550.435	Positive charged surface: 257.925	Negative charged surface: 292.509	Volume: 279.875
Hydrophobic surface: 386.826	Hydrophilic surface: 163.609

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs02322369
NCID-ZINC01689963