MMsINC Database Search


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MMsINC code: MMs01122758

Type: Ionized
Formula: C₁₆H₉Cl₂N₂O₂-

SMILES:

Clc1cc(-n2nc(cc2C(=O)[O-])-c2ccccc2)ccc1Cl

InChI:

InChI=1/C16H10Cl2N2O2/c17-12-7-6-11(8-13(12)18)20-15(16(21)22)9-14(19-20)10-4-2-1-3-5-10/h1-9H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7426 kcal/mol

Physical Properties
Molecular Weight: 332.166 g/mol	logS: -5.78532	SlogP: 3.2096	Reactive groups: 0

Topological Properties
Globularity: 0.0120123	Sterimol/B1: 2.39035	Sterimol/B2: 3.31664	Sterimol/B3: 4.8103
Sterimol/B4: 6.89315	Sterimol/L: 16.018

Surface and Volume Properties
Accessible surface: 528.477	Positive charged surface: 180.69	Negative charged surface: 347.787	Volume: 281.5
Hydrophobic surface: 430.262	Hydrophilic surface: 98.215

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01122757
COMGENEX-ZINC00323938