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MAYBRIDGE-ZINC00156200

MMsINC code: MMs02143054

Type: Tautomer
Formula: C₉H₈ClN₂+

SMILES:

Clc1ccc(-n2cc[nH+]c2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3034 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 179.63 g/mol	logS: -2.41687	SlogP: 1.9448	Reactive groups: 0

Topological Properties
Globularity: 4.38834e-05	Sterimol/B1: 2.09786	Sterimol/B2: 2.12326	Sterimol/B3: 2.44971
Sterimol/B4: 4.86722	Sterimol/L: 12.6095

Surface and Volume Properties
Accessible surface: 362.401	Positive charged surface: 227.058	Negative charged surface: 135.343	Volume: 168.125
Hydrophobic surface: 248.658	Hydrophilic surface: 113.743

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:

MMs02143053
MAYBRIDGE-ZINC00156200