MMsINC Database Search


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MMsINC code: MMs00405660

Type: Neutral
Formula: C₁₀H₇ClN₂O₂

SMILES:

Clc1ccc(-n2nccc2)cc1C(O)=O

InChI:

InChI=1/C10H7ClN2O2/c11-9-3-2-7(6-8(9)10(14)15)13-5-1-4-12-13/h1-6H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2529 kcal/mol

Physical Properties
Molecular Weight: 222.631 g/mol	logS: -2.24248	SlogP: 2.2239	Reactive groups: 0

Topological Properties
Globularity: 0.000418893	Sterimol/B1: 2.1266	Sterimol/B2: 2.19682	Sterimol/B3: 4.15816
Sterimol/B4: 4.85206	Sterimol/L: 12.4007

Surface and Volume Properties
Accessible surface: 394.811	Positive charged surface: 191.353	Negative charged surface: 203.458	Volume: 190.875
Hydrophobic surface: 274.915	Hydrophilic surface: 119.896

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00405661
ASINEX-ZINC04936822