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MMsINC code: MMs02795921

Type: Neutral
Formula: C₁₅H₉Cl₂N₃O₂

SMILES:

Clc1cc(Nc2ncnc3c2c(ccc3)C(O)=O)cc(Cl)c1

InChI:

InChI=1/C15H9Cl2N3O2/c16-8-4-9(17)6-10(5-8)20-14-13-11(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)=72.9027 kcal/mol

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

Topological Properties
Globularity: 0.037407	Sterimol/B1: 3.22137	Sterimol/B2: 3.25823	Sterimol/B3: 4.81768
Sterimol/B4: 5.27266	Sterimol/L: 14.4062

Surface and Volume Properties
Accessible surface: 514.518	Positive charged surface: 211.666	Negative charged surface: 296.604	Volume: 271
Hydrophobic surface: 374.218	Hydrophilic surface: 140.3

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

MMs02795922
PUBCHEM-ZINC01293023