MMsINC Database Search


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MMsINC code: MMs00114817

Type: Neutral
Formula: C₉H₉BrN₂O₃

SMILES:

Brc1cc(C(=O)NNC(=O)C)c(O)cc1

InChI:

InChI=1/C9H9BrN2O3/c1-5(13)11-12-9(15)7-4-6(10)2-3-8(7)14/h2-4,14H,1H3,(H,11,13)(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7036 kcal/mol

Physical Properties
Molecular Weight: 273.086 g/mol	logS: -2.5513	SlogP: 0.9356	Reactive groups: 0

Topological Properties
Globularity: 0.00854236	Sterimol/B1: 2.34418	Sterimol/B2: 2.40357	Sterimol/B3: 4.30958
Sterimol/B4: 5.55376	Sterimol/L: 13.4687

Surface and Volume Properties
Accessible surface: 430.273	Positive charged surface: 194.042	Negative charged surface: 236.232	Volume: 203.75
Hydrophobic surface: 286.741	Hydrophilic surface: 143.532

Pharmacophoric Properties
Hydrogen bond donors: 3	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.