MMsINC Database Search


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MMsINC code: MMs00015814

Type: Neutral
Formula: C₆H₄ClN₂+

SMILES:

Clc1ccc([N+]#N)cc1

InChI:

InChI=1/C6H4ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4315 kcal/mol

Physical Properties
Molecular Weight: 139.565 g/mol	logS: -2.15979	SlogP: 2.82458	Reactive groups: 0

Topological Properties
Globularity: 2.86722e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09894	Sterimol/B3: 2.42142
Sterimol/B4: 4.83788	Sterimol/L: 10.8834

Surface and Volume Properties
Accessible surface: 302.606	Positive charged surface: 99.2244	Negative charged surface: 203.381	Volume: 122
Hydrophobic surface: 233.986	Hydrophilic surface: 68.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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: no related molecules available.