MMsINC Database Search


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MMsINC code: MMs03451741

Type: Neutral
Formula: C₁₃H₁₁BrN₂O

SMILES:

Brc1ccc(NC(=O)c2ccccc2N)cc1

InChI:

InChI=1/C13H11BrN2O/c14-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)15/h1-8H,15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9477 kcal/mol

Physical Properties
Molecular Weight: 291.148 g/mol	logS: -4.16614	SlogP: 3.2836	Reactive groups: 0

Topological Properties
Globularity: 0.0126014	Sterimol/B1: 2.40672	Sterimol/B2: 2.50993	Sterimol/B3: 2.68721
Sterimol/B4: 5.971	Sterimol/L: 15.6594

Surface and Volume Properties
Accessible surface: 464.27	Positive charged surface: 220.158	Negative charged surface: 244.111	Volume: 237.625
Hydrophobic surface: 384.901	Hydrophilic surface: 79.369

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.