MMsINC Database Search


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MMsINC code: MMs00866724

Type: Neutral
Formula: C₁₃H₁₁BrN₂O

SMILES:

Brc1cc(ccc1NC(=O)c1cccnc1)C

InChI:

InChI=1/C13H11BrN2O/c1-9-4-5-12(11(14)7-9)16-13(17)10-3-2-6-15-8-10/h2-8H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8825 kcal/mol

Physical Properties
Molecular Weight: 291.148 g/mol	logS: -3.66104	SlogP: 3.40482	Reactive groups: 0

Topological Properties
Globularity: 0.0117996	Sterimol/B1: 2.48655	Sterimol/B2: 2.75859	Sterimol/B3: 3.22554
Sterimol/B4: 5.72871	Sterimol/L: 15.0785

Surface and Volume Properties
Accessible surface: 470.806	Positive charged surface: 246.327	Negative charged surface: 224.478	Volume: 238.375
Hydrophobic surface: 423.885	Hydrophilic surface: 46.921

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.