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ALFAAESAR-ZINC00085651

MMsINC code: MMs00019532

Type: Tautomer
Formula: C₇H₅ClN₄

SMILES:

Clc1ccccc1-c1[nH]nnn1

InChI:

InChI=1/C7H5ClN4/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1588 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 180.598 g/mol	logS: -2.75541	SlogP: 1.5201	Reactive groups: 0

Topological Properties
Globularity: 9.32771e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0999	Sterimol/B3: 2.44916
Sterimol/B4: 6.08454	Sterimol/L: 10.8969

Surface and Volume Properties
Accessible surface: 333.705	Positive charged surface: 124.765	Negative charged surface: 175.176	Volume: 149.125
Hydrophobic surface: 263.08	Hydrophilic surface: 70.625

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Parent related molecule:

MMs00019531
ALFAAESAR-ZINC00085651