MMsINC Database Search


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MMsINC code: MMs00077018

Type: Neutral
Formula: C₁₃H₁₀ClN₂+

SMILES:

Clc1ccccc1-c1[nH+]cc2n1C=CC=C2

InChI:

InChI=1/C13H9ClN2/c14-12-7-2-1-6-11(12)13-15-9-10-5-3-4-8-16(10)13/h1-9H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7799 kcal/mol

Physical Properties
Molecular Weight: 229.69 g/mol	logS: -4.33238	SlogP: 3.1201	Reactive groups: 0

Topological Properties
Globularity: 0.0956516	Sterimol/B1: 2.30353	Sterimol/B2: 3.28284	Sterimol/B3: 4.99852
Sterimol/B4: 5.52243	Sterimol/L: 12.6904

Surface and Volume Properties
Accessible surface: 427.907	Positive charged surface: 250.065	Negative charged surface: 177.842	Volume: 217.25
Hydrophobic surface: 361.041	Hydrophilic surface: 66.866

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

MMs00077019
ASINEX-ZINC00114501