MMsINC Database Search


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MMsINC code: MMs00318706

Type: Ionized
Formula: C₁₂H₈ClN₂O₂-

SMILES:

Clc1ccccc1Nc1ncc(cc1)C(=O)[O-]

InChI:

InChI=1/C12H9ClN2O2/c13-9-3-1-2-4-10(9)15-11-6-5-8(7-14-11)12(16)17/h1-7H,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5633 kcal/mol

Physical Properties
Molecular Weight: 247.661 g/mol	logS: -3.02246	SlogP: 1.8421	Reactive groups: 0

Topological Properties
Globularity: 0.00884021	Sterimol/B1: 2.097	Sterimol/B2: 2.55366	Sterimol/B3: 2.8306
Sterimol/B4: 6.48002	Sterimol/L: 14.3265

Surface and Volume Properties
Accessible surface: 435.134	Positive charged surface: 195.585	Negative charged surface: 239.549	Volume: 215.875
Hydrophobic surface: 325.722	Hydrophilic surface: 109.412

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

MMs00318705
ASINEX-ZINC04217750