MMsINC Database Search


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MMsINC code: MMs02265083

Type: Neutral
Formula: C₇H₅ClN₂O

SMILES:

Clc1c2oc(nc2ccc1)N

InChI:

InChI=1/C7H5ClN2O/c8-4-2-1-3-5-6(4)11-7(9)10-5/h1-3H,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.36584 kcal/mol

Physical Properties
Molecular Weight: 168.583 g/mol	logS: -3.0718	SlogP: 2.0634	Reactive groups: 0

Topological Properties
Globularity: 1.99884e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09827	Sterimol/B3: 3.24222
Sterimol/B4: 5.88565	Sterimol/L: 10.2224

Surface and Volume Properties
Accessible surface: 327.225	Positive charged surface: 163.699	Negative charged surface: 163.526	Volume: 141.25
Hydrophobic surface: 201.226	Hydrophilic surface: 125.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.