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MMsINC code: MMs01986796

Type: Ionized
Formula: C₁₂H₉ClN₃O₂-

SMILES:

Clc1nc(Nc2ccccc2C(=O)[O-])c(cn1)C

InChI:

InChI=1/C12H10ClN3O2/c1-7-6-14-12(13)16-10(7)15-9-5-3-2-4-8(9)11(17)18/h2-6H,1H3,(H,17,18)(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0656 kcal/mol

Physical Properties
Molecular Weight: 262.676 g/mol	logS: -3.94567	SlogP: 1.54552	Reactive groups: 1

Topological Properties
Globularity: 0.0164757	Sterimol/B1: 2.31327	Sterimol/B2: 2.88626	Sterimol/B3: 3.1645
Sterimol/B4: 7.85986	Sterimol/L: 12.6376

Surface and Volume Properties
Accessible surface: 445.465	Positive charged surface: 208.138	Negative charged surface: 237.327	Volume: 225.375
Hydrophobic surface: 333.875	Hydrophilic surface: 111.59

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:

MMs01986795
IFLAB-ZINC01796395