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MMsINC code: MMs00268772

Type: Neutral
Formula: C₁₁H₈ClN₃O₂

SMILES:

Clc1nc(Nc2ccccc2C(O)=O)ccn1

InChI:

InChI=1/C11H8ClN3O2/c12-11-13-6-5-9(15-11)14-8-4-2-1-3-7(8)10(16)17/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)=47.333 kcal/mol

Physical Properties
Molecular Weight: 249.657 g/mol	logS: -3.52475	SlogP: 2.5718	Reactive groups: 1

Topological Properties
Globularity: 0.17356	Sterimol/B1: 3.62652	Sterimol/B2: 3.80909	Sterimol/B3: 3.98419
Sterimol/B4: 5.71002	Sterimol/L: 13.2871

Surface and Volume Properties
Accessible surface: 429.488	Positive charged surface: 221.392	Negative charged surface: 208.096	Volume: 211.375
Hydrophobic surface: 288.765	Hydrophilic surface: 140.723

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

MMs00268773
ASINEX-ZINC02316895