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MMsINC code: MMs01900628

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₃-

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)/p-1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2838 kcal/mol

Physical Properties
Molecular Weight: 315.736 g/mol	logS: -4.78843	SlogP: 3.6837	Reactive groups: 0

Topological Properties
Globularity: 0.0159279	Sterimol/B1: 2.24946	Sterimol/B2: 2.49855	Sterimol/B3: 3.14495
Sterimol/B4: 9.93259	Sterimol/L: 16.1422

Surface and Volume Properties
Accessible surface: 565.798	Positive charged surface: 245.628	Negative charged surface: 320.17	Volume: 284.625
Hydrophobic surface: 416.255	Hydrophilic surface: 149.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01900627
IBS-ZINC04837617