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MMsINC code: MMs02798641

Type: Neutral
Formula: C₁₁H₈ClN₃O₂

SMILES:

Clc1ccc(nc1)Nc1ncccc1C(O)=O

InChI:

InChI=1/C11H8ClN3O2/c12-7-3-4-9(14-6-7)15-10-8(11(16)17)2-1-5-13-10/h1-6H,(H,16,17)(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3238 kcal/mol

Physical Properties
Molecular Weight: 249.657 g/mol	logS: -1.81513	SlogP: 2.5718	Reactive groups: 0

Topological Properties
Globularity: 0.0113109	Sterimol/B1: 2.26989	Sterimol/B2: 2.67195	Sterimol/B3: 2.75016
Sterimol/B4: 6.34912	Sterimol/L: 13.5762

Surface and Volume Properties
Accessible surface: 431.646	Positive charged surface: 241.048	Negative charged surface: 190.598	Volume: 211.25
Hydrophobic surface: 296.127	Hydrophilic surface: 135.519

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

MMs02798642
PUBCHEM-ZINC01352355