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MMsINC code: MMs01011350

Type: Neutral
Formula: C₁₉H₁₂ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1nc2n[nH]c(c2c(c1)C(O)=O)-c1ccccc1

InChI:

InChI=1/C19H12ClN3O2/c20-13-8-4-7-12(9-13)15-10-14(19(24)25)16-17(22-23-18(16)21-15)11-5-2-1-3-6-11/h1-10H,(H,24,25)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.63 kcal/mol

Physical Properties
Molecular Weight: 349.777 g/mol	logS: -7.14057	SlogP: 4.6435	Reactive groups: 0

Topological Properties
Globularity: 0.0323136	Sterimol/B1: 3.32968	Sterimol/B2: 3.45836	Sterimol/B3: 4.31768
Sterimol/B4: 5.64764	Sterimol/L: 16.8888

Surface and Volume Properties
Accessible surface: 561.029	Positive charged surface: 277.94	Negative charged surface: 273.526	Volume: 307
Hydrophobic surface: 406.718	Hydrophilic surface: 154.311

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01011351
CHEMDIV-ZINC06748952