MMsINC Database Search


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MMsINC code: MMs00002700

Type: Neutral
Formula: C₇H₅ClN₂O

SMILES:

Clc1cc2nc(oc2cc1)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.61636 kcal/mol

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

Topological Properties
Globularity: 1.77344e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09885	Sterimol/B3: 3.23234
Sterimol/B4: 4.67964	Sterimol/L: 11.3668

Surface and Volume Properties
Accessible surface: 327.63	Positive charged surface: 164.433	Negative charged surface: 163.197	Volume: 139.5
Hydrophobic surface: 200.134	Hydrophilic surface: 127.496

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.