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MMsINC code: MMs02214818

Type: Neutral
Formula: C₈H₈ClN₂+

SMILES:

Clc1cc2[nH]c[nH+]c2cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7546 kcal/mol

Physical Properties
Molecular Weight: 167.619 g/mol	logS: -2.67495	SlogP: 1.94382	Reactive groups: 0

Topological Properties
Globularity: 0.0153996	Sterimol/B1: 2.38006	Sterimol/B2: 2.38098	Sterimol/B3: 3.08136
Sterimol/B4: 5.09259	Sterimol/L: 10.5178

Surface and Volume Properties
Accessible surface: 337.042	Positive charged surface: 213.08	Negative charged surface: 123.962	Volume: 155.875
Hydrophobic surface: 230.327	Hydrophilic surface: 106.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs02214819
NCID-ZINC00392781