MMsINC Database Search


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MMsINC code: MMs00838092

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₂

SMILES:

Clc1ccc(-n2nc(cc2-c2ccccc2)C(O)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5335 kcal/mol

Physical Properties
Molecular Weight: 298.729 g/mol	logS: -4.79058	SlogP: 3.8909	Reactive groups: 0

Topological Properties
Globularity: 0.0671305	Sterimol/B1: 2.50036	Sterimol/B2: 3.11814	Sterimol/B3: 3.50994
Sterimol/B4: 9.38478	Sterimol/L: 13.0289

Surface and Volume Properties
Accessible surface: 502.484	Positive charged surface: 227.298	Negative charged surface: 275.186	Volume: 265.125
Hydrophobic surface: 374.441	Hydrophilic surface: 128.043

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

MMs00838093
CHEMDIV-ZINC00198442