MMsINC Database Search


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MMsINC code: MMs01120395

Type: Neutral
Formula: C₇H₇BrN₂O

SMILES:

Brc1ncc(NC(=O)C)cc1

InChI:

InChI=1/C7H7BrN2O/c1-5(11)10-6-2-3-7(8)9-4-6/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9863 kcal/mol

Physical Properties
Molecular Weight: 215.05 g/mol	logS: -1.73784	SlogP: 1.8025	Reactive groups: 0

Topological Properties
Globularity: 0.0269861	Sterimol/B1: 2.37061	Sterimol/B2: 2.52087	Sterimol/B3: 3.32602
Sterimol/B4: 4.08833	Sterimol/L: 12.4584

Surface and Volume Properties
Accessible surface: 359.463	Positive charged surface: 174.338	Negative charged surface: 185.125	Volume: 161.125
Hydrophobic surface: 290.774	Hydrophilic surface: 68.689

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.