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MMsINC code: MMs01900627

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₃

SMILES:

Clc1cc(OCC=C)c(N=Nc2ccc(cc2)C(O)=O)cc1

InChI:

InChI=1/C16H13ClN2O3/c1-2-9-22-15-10-12(17)5-8-14(15)19-18-13-6-3-11(4-7-13)16(20)21/h2-8,10H,1,9H2,(H,20,21)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5312 kcal/mol

Physical Properties
Molecular Weight: 316.744 g/mol	logS: -4.52798	SlogP: 5.0184	Reactive groups: 0

Topological Properties
Globularity: 0.00848213	Sterimol/B1: 2.15296	Sterimol/B2: 2.54056	Sterimol/B3: 3.04207
Sterimol/B4: 9.73987	Sterimol/L: 16.2243

Surface and Volume Properties
Accessible surface: 572.693	Positive charged surface: 278.947	Negative charged surface: 293.746	Volume: 288.5
Hydrophobic surface: 412.333	Hydrophilic surface: 160.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01900628
IBS-ZINC04837617