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MMsINC code: MMs00867441

Type: Tautomer
Formula: C₆H₇ClN₄+2

SMILES:

Clc1cc([nH+]c2[nH]c[nH+]c12)N

InChI:

InChI=1/C6H5ClN4/c7-3-1-4(8)11-6-5(3)9-2-10-6/h1-2H,(H3,8,9,10,11)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2679 kcal/mol

Physical Properties
Molecular Weight: 170.603 g/mol	logS: -2.50115	SlogP: 0.0317	Reactive groups: 0

Topological Properties
Globularity: 2.26124e-08	Sterimol/B1: 2.09702	Sterimol/B2: 2.09784	Sterimol/B3: 4.18799
Sterimol/B4: 4.89486	Sterimol/L: 10.3584

Surface and Volume Properties
Accessible surface: 330.637	Positive charged surface: 230.792	Negative charged surface: 99.845	Volume: 143.5
Hydrophobic surface: 122.013	Hydrophilic surface: 208.624

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

search links for this molecule:

Parent related molecule:

MMs00867439
CHEMDIV-ZINC01655770