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MMsINC code: MMs02795919

Type: Neutral
Formula: C₁₅H₉Cl₂N₃O₂

SMILES:

Clc1cc(Nc2ncnc3c2c(ccc3)C(O)=O)ccc1Cl

InChI:

InChI=1/C15H9Cl2N3O2/c16-10-5-4-8(6-11(10)17)20-14-13-9(15(21)22)2-1-3-12(13)18-7-19-14/h1-7H,(H,21,22)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2199 kcal/mol

Physical Properties
Molecular Weight: 334.162 g/mol	logS: -5.50398	SlogP: 4.3784	Reactive groups: 0

Topological Properties
Globularity: 0.0354092	Sterimol/B1: 2.80796	Sterimol/B2: 3.2294	Sterimol/B3: 4.89477
Sterimol/B4: 5.19853	Sterimol/L: 15.4504

Surface and Volume Properties
Accessible surface: 510.06	Positive charged surface: 218.032	Negative charged surface: 285.781	Volume: 272.875
Hydrophobic surface: 369.385	Hydrophilic surface: 140.675

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

MMs02795920
PUBCHEM-ZINC01293022