MMsINC Database Search


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MMsINC code: MMs03500752

Type: Neutral
Formula: C₈H₅ClN₂O

SMILES:

Clc1nc(O)c2c(n1)cccc2

InChI:

InChI=1/C8H5ClN2O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0031 kcal/mol

Physical Properties
Molecular Weight: 180.594 g/mol	logS: -3.41976	SlogP: 1.9888	Reactive groups: 1

Topological Properties
Globularity: 0.00801881	Sterimol/B1: 2.19601	Sterimol/B2: 2.19791	Sterimol/B3: 3.43297
Sterimol/B4: 4.89499	Sterimol/L: 10.5894

Surface and Volume Properties
Accessible surface: 338.465	Positive charged surface: 140.294	Negative charged surface: 192.635	Volume: 149.875
Hydrophobic surface: 234.665	Hydrophilic surface: 103.8

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.