MMsINC Database Search


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MMsINC code: MMs00653780

Type: Neutral
Formula: C₁₃H₁₁BrN₂O

SMILES:

Brc1ccccc1CNC(=O)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9672 kcal/mol

Physical Properties
Molecular Weight: 291.148 g/mol	logS: -3.13116	SlogP: 3.0405	Reactive groups: 0

Topological Properties
Globularity: 0.0881244	Sterimol/B1: 2.41819	Sterimol/B2: 4.21853	Sterimol/B3: 4.3062
Sterimol/B4: 6.1817	Sterimol/L: 14.3971

Surface and Volume Properties
Accessible surface: 470.516	Positive charged surface: 249.836	Negative charged surface: 220.68	Volume: 240
Hydrophobic surface: 411.017	Hydrophilic surface: 59.499

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.