MMsINC Database Search


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

MMsINC code: MMs00008316

Type: Neutral
Formula: C₄H₃BrN₂O₂

SMILES:

BrC1=CNC(=O)NC1=O

InChI:

InChI=1/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.3261 kcal/mol

Physical Properties
Molecular Weight: 190.984 g/mol	logS: -1.57213	SlogP: 0.171	Reactive groups: 0

Topological Properties
Globularity: 5.60854e-07	Sterimol/B1: 2.16527	Sterimol/B2: 2.16673	Sterimol/B3: 2.43115
Sterimol/B4: 5.18788	Sterimol/L: 9.74125

Surface and Volume Properties
Accessible surface: 283.989	Positive charged surface: 105.126	Negative charged surface: 178.863	Volume: 118.375
Hydrophobic surface: 131.449	Hydrophilic surface: 152.54

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.