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MMsINC code: MMs00400294

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₃

SMILES:

Clc1cc(NC(=O)\C=C(/NNC(=O)c2ccccc2O)\C)ccc1

InChI:

InChI=1/C17H16ClN3O3/c1-11(9-16(23)19-13-6-4-5-12(18)10-13)20-21-17(24)14-7-2-3-8-15(14)22/h2-10,20,22H,1H3,(H,19,23)(H,21,24)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.448 kcal/mol

Physical Properties
Molecular Weight: 345.786 g/mol	logS: -4.1758	SlogP: 2.8225	Reactive groups: 0

Topological Properties
Globularity: 0.0176699	Sterimol/B1: 2.29661	Sterimol/B2: 2.79238	Sterimol/B3: 3.72255
Sterimol/B4: 8.84786	Sterimol/L: 18.1031

Surface and Volume Properties
Accessible surface: 602.308	Positive charged surface: 305.91	Negative charged surface: 296.399	Volume: 309.75
Hydrophobic surface: 479.334	Hydrophilic surface: 122.974

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00400295
ASINEX-ZINC04904275