MMsINC Database Search


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MMsINC code: MMs02447194

Type: Ionized
Formula: C₁₂H₁₃ClN₃O₄-

SMILES:

ClCCN(N=O)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C12H14ClN3O4/c13-6-7-16(15-20)12(19)14-10(11(17)18)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.908 kcal/mol

Physical Properties
Molecular Weight: 298.706 g/mol	logS: -2.88862	SlogP: 0.27937	Reactive groups: 1

Topological Properties
Globularity: 0.211122	Sterimol/B1: 2.37845	Sterimol/B2: 3.57454	Sterimol/B3: 3.5837
Sterimol/B4: 8.52973	Sterimol/L: 12.8649

Surface and Volume Properties
Accessible surface: 479.931	Positive charged surface: 214.237	Negative charged surface: 265.693	Volume: 256.875
Hydrophobic surface: 295.396	Hydrophilic surface: 184.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02447193
NCID-ZINC05189218