MMsINC Database Search


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MMsINC code: MMs01220139

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₂

SMILES:

Clc1cc(-n2ncc(C(O)=O)c2-c2ccccc2)ccc1

InChI:

InChI=1/C16H11ClN2O2/c17-12-7-4-8-13(9-12)19-15(11-5-2-1-3-6-11)14(10-18-19)16(20)21/h1-10H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.933 kcal/mol

Physical Properties
Molecular Weight: 298.729 g/mol	logS: -4.63766	SlogP: 3.8909	Reactive groups: 0

Topological Properties
Globularity: 0.082677	Sterimol/B1: 2.55932	Sterimol/B2: 2.87707	Sterimol/B3: 4.03759
Sterimol/B4: 8.81037	Sterimol/L: 13.1834

Surface and Volume Properties
Accessible surface: 487.005	Positive charged surface: 244.79	Negative charged surface: 242.215	Volume: 266.25
Hydrophobic surface: 385.096	Hydrophilic surface: 101.909

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01220140
COMGENEX-ZINC06873420