MMsINC Database Search


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MMsINC code: MMs02141313

Type: Ionized
Formula: C₁₂H₁₀ClN₂O₂-

SMILES:

Clc1ccc(cc1)Cn1cnc(C(=O)[O-])c1C

InChI:

InChI=1/C12H11ClN2O2/c1-8-11(12(16)17)14-7-15(8)6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2281 kcal/mol

Physical Properties
Molecular Weight: 249.677 g/mol	logS: -3.08146	SlogP: 1.52312	Reactive groups: 0

Topological Properties
Globularity: 0.182414	Sterimol/B1: 2.09895	Sterimol/B2: 3.39317	Sterimol/B3: 4.32893
Sterimol/B4: 6.04674	Sterimol/L: 13.4145

Surface and Volume Properties
Accessible surface: 437.334	Positive charged surface: 200.873	Negative charged surface: 236.461	Volume: 223.375
Hydrophobic surface: 318.917	Hydrophilic surface: 118.417

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:

MMs02141312
MAYBRIDGE-ZINC00149038