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MMsINC code: MMs01755091

Type: Neutral
Formula: C₁₁H₈ClN₄+

SMILES:

Clc1cc2[nH]c([nH+]c2nc1)-c1ncccc1

InChI:

InChI=1/C11H7ClN4/c12-7-5-9-10(14-6-7)16-11(15-9)8-3-1-2-4-13-8/h1-6H,(H,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3087 kcal/mol

Physical Properties
Molecular Weight: 231.666 g/mol	logS: -3.88972	SlogP: 2.0924	Reactive groups: 0

Topological Properties
Globularity: 6.98409e-09	Sterimol/B1: 2.0971	Sterimol/B2: 2.09768	Sterimol/B3: 2.65471
Sterimol/B4: 4.8593	Sterimol/L: 14.8133

Surface and Volume Properties
Accessible surface: 421.987	Positive charged surface: 249.724	Negative charged surface: 172.264	Volume: 204.75
Hydrophobic surface: 313.479	Hydrophilic surface: 108.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs01755092
IBS-ZINC00554525