MMsINC Database Search


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MMsINC code: MMs02805125

Type: Neutral
Formula: C₈H₇ClN₂

SMILES:

Clc1cc(c2nc[nH]c2c1)C

InChI:

InChI=1/C8H7ClN2/c1-5-2-6(9)3-7-8(5)11-4-10-7/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8714 kcal/mol

Physical Properties
Molecular Weight: 166.611 g/mol	logS: -2.69934	SlogP: 2.52472	Reactive groups: 0

Topological Properties
Globularity: 0.022578	Sterimol/B1: 2.10501	Sterimol/B2: 2.32212	Sterimol/B3: 2.51215
Sterimol/B4: 7.19971	Sterimol/L: 9.08265

Surface and Volume Properties
Accessible surface: 335.615	Positive charged surface: 187.732	Negative charged surface: 147.883	Volume: 149.875
Hydrophobic surface: 288.699	Hydrophilic surface: 46.916

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.