MMsINC Database Search


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MMsINC code: MMs02690114

Type: Neutral
Formula: C₆H₅BrN₂O₂

SMILES:

Brc1cc(cnc1)C(ON)=O

InChI:

InChI=1/C6H5BrN2O2/c7-5-1-4(2-9-3-5)6(10)11-8/h1-3H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3599 kcal/mol

Physical Properties
Molecular Weight: 217.022 g/mol	logS: -1.68478	SlogP: 0.8746	Reactive groups: 0

Topological Properties
Globularity: 0.00475563	Sterimol/B1: 2.12664	Sterimol/B2: 2.22872	Sterimol/B3: 2.92029
Sterimol/B4: 4.5571	Sterimol/L: 11.5905

Surface and Volume Properties
Accessible surface: 343.854	Positive charged surface: 173.61	Negative charged surface: 170.244	Volume: 151.375
Hydrophobic surface: 215.27	Hydrophilic surface: 128.584

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.