MMsINC Database Search


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MMsINC code: MMs00268773

Type: Ionized
Formula: C₁₁H₇ClN₃O₂-

SMILES:

Clc1nc(Nc2ccccc2C(=O)[O-])ccn1

InChI:

InChI=1/C11H8ClN3O2/c12-11-13-6-5-9(15-11)14-8-4-2-1-3-7(8)10(16)17/h1-6H,(H,16,17)(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2223 kcal/mol

Physical Properties
Molecular Weight: 248.649 g/mol	logS: -3.7852	SlogP: 1.2371	Reactive groups: 1

Topological Properties
Globularity: 0.0909544	Sterimol/B1: 2.86792	Sterimol/B2: 4.17964	Sterimol/B3: 4.30665
Sterimol/B4: 4.56953	Sterimol/L: 13.416

Surface and Volume Properties
Accessible surface: 427.744	Positive charged surface: 184.654	Negative charged surface: 243.091	Volume: 209.625
Hydrophobic surface: 293.777	Hydrophilic surface: 133.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00268772
ASINEX-ZINC02316895