MMsINC Database Search


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MMsINC code: MMs03944210

Type: Neutral
Formula: C₁₃H₉BrN₂

SMILES:

Brc1cc2ncn(c2cc1)-c1ccccc1

InChI:

InChI=1/C13H9BrN2/c14-10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9622 kcal/mol

Physical Properties
Molecular Weight: 273.133 g/mol	logS: -4.61284	SlogP: 3.788	Reactive groups: 0

Topological Properties
Globularity: 0.0535995	Sterimol/B1: 2.74596	Sterimol/B2: 2.95915	Sterimol/B3: 3.32248
Sterimol/B4: 5.10397	Sterimol/L: 14.1324

Surface and Volume Properties
Accessible surface: 439.346	Positive charged surface: 192.081	Negative charged surface: 247.265	Volume: 224.625
Hydrophobic surface: 410.342	Hydrophilic surface: 29.004

Pharmacophoric Properties
Hydrogen bond donors: 0	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.