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MMsINC code: MMs02709416

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₃

SMILES:

Clc1cc(\C=N\NC(=O)c2ccc(NC(=O)C)cc2)c(O)cc1

InChI:

InChI=1/C16H14ClN3O3/c1-10(21)19-14-5-2-11(3-6-14)16(23)20-18-9-12-8-13(17)4-7-15(12)22/h2-9,22H,1H3,(H,19,21)(H,20,23)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6422 kcal/mol

Physical Properties
Molecular Weight: 331.759 g/mol	logS: -4.11994	SlogP: 2.7679	Reactive groups: 0

Topological Properties
Globularity: 0.00432863	Sterimol/B1: 2.47527	Sterimol/B2: 2.52445	Sterimol/B3: 3.67938
Sterimol/B4: 5.58551	Sterimol/L: 19.4758

Surface and Volume Properties
Accessible surface: 582.587	Positive charged surface: 309.859	Negative charged surface: 272.729	Volume: 292.875
Hydrophobic surface: 425.194	Hydrophilic surface: 157.393

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02709417
PUBCHEM-ZINC00580154