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CHEMDIV-ZINC00217087

MMsINC code: MMs00842105

Type: Tautomer
Formula: C₆H₅ClN₄

SMILES:

Clc1[nH]c2ncc(N)cc2n1

InChI:

InChI=1/C6H5ClN4/c7-6-10-4-1-3(8)2-9-5(4)11-6/h1-2H,8H2,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1437 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.587 g/mol	logS: -2.84041	SlogP: 1.1935	Reactive groups: 0

Topological Properties
Globularity: 2.17655e-07	Sterimol/B1: 2.09709	Sterimol/B2: 2.09827	Sterimol/B3: 2.52781
Sterimol/B4: 4.59024	Sterimol/L: 11.5378

Surface and Volume Properties
Accessible surface: 324.555	Positive charged surface: 185.235	Negative charged surface: 139.319	Volume: 138.625
Hydrophobic surface: 181.805	Hydrophilic surface: 142.75

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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:

MMs00842104
CHEMDIV-ZINC00217087