MMsINC Database Search


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MMsINC code: MMs02355044

Type: Ionized
Formula: C₇H₄ClINO₂-

SMILES:

Ic1cc(C(=O)[O-])c(N)c(Cl)c1

InChI:

InChI=1/C7H5ClINO2/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2H,10H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5921 kcal/mol

Physical Properties
Molecular Weight: 296.471 g/mol	logS: -3.06142	SlogP: 0.8903	Reactive groups: 0

Topological Properties
Globularity: 2.26056e-08	Sterimol/B1: 2.3576	Sterimol/B2: 2.3584	Sterimol/B3: 3.33884
Sterimol/B4: 6.55402	Sterimol/L: 10.8372

Surface and Volume Properties
Accessible surface: 360.817	Positive charged surface: 95.2899	Negative charged surface: 265.527	Volume: 169.875
Hydrophobic surface: 239.841	Hydrophilic surface: 120.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02355043
NCID-ZINC01732279