MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02241561

Type: Neutral
Formula: C₅H₄ClN₃O

SMILES:

Clc1ncccc1N=NO

InChI:

InChI=1/C5H4ClN3O/c6-5-4(8-9-10)2-1-3-7-5/h1-3H,(H,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9473 kcal/mol

Physical Properties
Molecular Weight: 157.56 g/mol	logS: -0.96168	SlogP: 2.2079	Reactive groups: 0

Topological Properties
Globularity: 2.18323e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0984	Sterimol/B3: 2.49272
Sterimol/B4: 6.2774	Sterimol/L: 10.6598

Surface and Volume Properties
Accessible surface: 317.397	Positive charged surface: 141.301	Negative charged surface: 176.097	Volume: 127.625
Hydrophobic surface: 228.637	Hydrophilic surface: 88.76

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.