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MMsINC code: MMs03786124

Type: Ionized
Formula: C₁₃H₁₂ClN₂O₃-

SMILES:

ClC=1CC(C(=O)Nc2ncccc2)C(CC=1)C(=O)[O-]

InChI:

InChI=1/C13H13ClN2O3/c14-8-4-5-9(13(18)19)10(7-8)12(17)16-11-3-1-2-6-15-11/h1-4,6,9-10H,5,7H2,(H,18,19)(H,15,16,17)/p-1/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.71046 kcal/mol

Physical Properties
Molecular Weight: 279.703 g/mol	logS: -1.65867	SlogP: 1.0278	Reactive groups: 0

Topological Properties
Globularity: 0.0351506	Sterimol/B1: 2.54215	Sterimol/B2: 3.36619	Sterimol/B3: 3.99451
Sterimol/B4: 5.46508	Sterimol/L: 14.639

Surface and Volume Properties
Accessible surface: 470.729	Positive charged surface: 249.959	Negative charged surface: 220.769	Volume: 242.75
Hydrophobic surface: 344.962	Hydrophilic surface: 125.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03786123
PUBCHEM-ZINC06534271