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NCID-ZINC01578033

MMsINC code: MMs02236182

Type: Tautomer
Formula: C₉H₈ClN₂+

SMILES:

Clc1c2c(cccc2)c([nH+]c1)N

InChI:

InChI=1/C9H7ClN2/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H,(H2,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6328 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 179.63 g/mol	logS: -2.74666	SlogP: 1.8895	Reactive groups: 0

Topological Properties
Globularity: 1.7753e-08	Sterimol/B1: 2.09719	Sterimol/B2: 2.09762	Sterimol/B3: 4.18773
Sterimol/B4: 5.55309	Sterimol/L: 9.87195

Surface and Volume Properties
Accessible surface: 347.418	Positive charged surface: 190.893	Negative charged surface: 145.454	Volume: 165.875
Hydrophobic surface: 238.954	Hydrophilic surface: 108.464

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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Parent related molecule:

MMs02236181
NCID-ZINC01578033