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MMsINC code: MMs01011351

Type: Ionized
Formula: C₁₉H₁₁ClN₃O₂-

SMILES:

Clc1cc(ccc1)-c1nc2[nH]nc(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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6812 kcal/mol

Physical Properties
Molecular Weight: 348.769 g/mol	logS: -7.40102	SlogP: 3.3088	Reactive groups: 0

Topological Properties
Globularity: 0.0422838	Sterimol/B1: 3.11452	Sterimol/B2: 3.77748	Sterimol/B3: 4.34873
Sterimol/B4: 5.36619	Sterimol/L: 17.3334

Surface and Volume Properties
Accessible surface: 564.417	Positive charged surface: 250.314	Negative charged surface: 305.481	Volume: 309.625
Hydrophobic surface: 424.844	Hydrophilic surface: 139.573

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01011350
CHEMDIV-ZINC06748952