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IFLAB-ZINC03881108

MMsINC code: MMs02006164

Type: Neutral
Formula: C₇H₆BrNO₂

SMILES:

Brc1cncc(C(O)=O)c1C

InChI:

InChI=1/C7H6BrNO2/c1-4-5(7(10)11)2-9-3-6(4)8/h2-3H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2371 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 216.034 g/mol	logS: -1.347	SlogP: 1.85072	Reactive groups: 0

Topological Properties
Globularity: 0.0253437	Sterimol/B1: 1.969	Sterimol/B2: 2.19759	Sterimol/B3: 2.50524
Sterimol/B4: 6.0822	Sterimol/L: 10.6748

Surface and Volume Properties
Accessible surface: 332.746	Positive charged surface: 176.717	Negative charged surface: 156.029	Volume: 155.625
Hydrophobic surface: 231.195	Hydrophilic surface: 101.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs02006165
IFLAB-ZINC03881108