MMsINC Database Search


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

MMsINC code: MMs00261089

Type: Neutral
Formula: C₅H₃BrN₄O

SMILES:

BrC=1NC(=O)c2nc[nH]c2N=1

InChI:

InChI=1/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8507 kcal/mol

Physical Properties
Molecular Weight: 215.01 g/mol	logS: -2.40934	SlogP: 0.5355	Reactive groups: 0

Topological Properties
Globularity: 2.10643e-07	Sterimol/B1: 2.16382	Sterimol/B2: 2.16818	Sterimol/B3: 4.00452
Sterimol/B4: 4.41823	Sterimol/L: 10.5428

Surface and Volume Properties
Accessible surface: 321.646	Positive charged surface: 140.423	Negative charged surface: 181.224	Volume: 141.5
Hydrophobic surface: 181.614	Hydrophilic surface: 140.032

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.