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ALFAAESAR-ZINC00085649

MMsINC code: MMs00019529

Type: Neutral
Formula: C₇H₄ClN₄-

SMILES:

Clc1ccc(cc1)-c1nnn[n-]1

InChI:

InChI=1/C7H4ClN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1393 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 179.59 g/mol	logS: -2.7798	SlogP: 1.1492	Reactive groups: 0

Topological Properties
Globularity: 5.49345e-08	Sterimol/B1: 2.09712	Sterimol/B2: 2.09776	Sterimol/B3: 2.44135
Sterimol/B4: 4.85113	Sterimol/L: 12.1076

Surface and Volume Properties
Accessible surface: 338.399	Positive charged surface: 93.2044	Negative charged surface: 245.194	Volume: 149.25
Hydrophobic surface: 216.477	Hydrophilic surface: 121.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
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

MMs00019530
ALFAAESAR-ZINC00085649