MMsINC Database Search


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MMsINC code: MMs00967610

Type: Ionized
Formula: C₁₈H₁₁ClN₃O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2cc(ccc2)C#N)cc1

InChI:

InChI=1/C18H12ClN3O3/c19-11-4-5-15-13(7-11)14(17(22-15)18(24)25)8-16(23)21-12-3-1-2-10(6-12)9-20/h1-7,22H,8H2,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9252 kcal/mol

Physical Properties
Molecular Weight: 352.757 g/mol	logS: -5.17423	SlogP: 2.23765	Reactive groups: 0

Topological Properties
Globularity: 0.086713	Sterimol/B1: 2.94792	Sterimol/B2: 4.41982	Sterimol/B3: 4.57097
Sterimol/B4: 6.64271	Sterimol/L: 15.3858

Surface and Volume Properties
Accessible surface: 563.911	Positive charged surface: 241.142	Negative charged surface: 317.533	Volume: 305.875
Hydrophobic surface: 365.101	Hydrophilic surface: 198.81

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00967609
CHEMDIV-ZINC04920626