MMsINC Database Search


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MMsINC code: MMs02508026

Type: Ionized
Formula: C₆H₆BrN₂O₃-

SMILES:

BrC1=NOC2C1C(NC2)C(=O)[O-]

InChI:

InChI=1/C6H7BrN2O3/c7-5-3-2(12-9-5)1-8-4(3)6(10)11/h2-4,8H,1H2,(H,10,11)/p-1/t2-,3-,4-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7331 kcal/mol

Physical Properties
Molecular Weight: 234.029 g/mol	logS: -1.37632	SlogP: -1.5685	Reactive groups: 0

Topological Properties
Globularity: 0.385167	Sterimol/B1: 2.30928	Sterimol/B2: 3.03433	Sterimol/B3: 3.45794
Sterimol/B4: 6.95337	Sterimol/L: 9.36168

Surface and Volume Properties
Accessible surface: 338.513	Positive charged surface: 131.763	Negative charged surface: 206.75	Volume: 155.625
Hydrophobic surface: 178.476	Hydrophilic surface: 160.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02508025
NCID-ZINC05851666