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APOLLO-ZINC00161401

MMsINC code: MMs00046204

Type: Tautomer
Formula: C₁₀H₁₀ClN₂+

SMILES:

Clc1ccc(cc1)Cn1cc[nH+]c1

InChI:

InChI=1/C10H9ClN2/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7824 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 193.657 g/mol	logS: -2.36091	SlogP: 2.2703	Reactive groups: 0

Topological Properties
Globularity: 0.179193	Sterimol/B1: 2.9798	Sterimol/B2: 3.2304	Sterimol/B3: 4.11333
Sterimol/B4: 4.85498	Sterimol/L: 12.6269

Surface and Volume Properties
Accessible surface: 394.03	Positive charged surface: 262.63	Negative charged surface: 131.4	Volume: 187
Hydrophobic surface: 288.995	Hydrophilic surface: 105.035

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:

MMs00046203
APOLLO-ZINC00161401