MMsINC Database Search


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MMsINC code: MMs00074619

Type: Neutral
Formula: C₁₅H₁₄ClN₂+

SMILES:

Clc1ccccc1Cn1c2c([nH+]c1C)cccc2

InChI:

InChI=1/C15H13ClN2/c1-11-17-14-8-4-5-9-15(14)18(11)10-12-6-2-3-7-13(12)16/h2-9H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5658 kcal/mol

Physical Properties
Molecular Weight: 257.744 g/mol	logS: -4.16868	SlogP: 3.73192	Reactive groups: 0

Topological Properties
Globularity: 0.132503	Sterimol/B1: 2.46574	Sterimol/B2: 3.63198	Sterimol/B3: 3.6913
Sterimol/B4: 6.94845	Sterimol/L: 13.4743

Surface and Volume Properties
Accessible surface: 458.594	Positive charged surface: 262.899	Negative charged surface: 195.695	Volume: 253.75
Hydrophobic surface: 409.817	Hydrophilic surface: 48.777

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

MMs00074620
ASINEX-ZINC00099283