MMsINC Database Search


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MMsINC code: MMs00595106

Type: Neutral
Formula: C₁₄H₁₁BrN₂

SMILES:

Brc1cc2c3CCCC4=NC=Cn(c34)c2cc1

InChI:

InChI=1/C14H11BrN2/c15-9-4-5-13-11(8-9)10-2-1-3-12-14(10)17(13)7-6-16-12/h4-8H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.33 kcal/mol

Physical Properties
Molecular Weight: 287.16 g/mol	logS: -3.6675	SlogP: 3.97097	Reactive groups: 0

Topological Properties
Globularity: 0.0335544	Sterimol/B1: 2.78255	Sterimol/B2: 2.96602	Sterimol/B3: 4.7167
Sterimol/B4: 5.16265	Sterimol/L: 12.6517

Surface and Volume Properties
Accessible surface: 442.771	Positive charged surface: 231.782	Negative charged surface: 205.454	Volume: 234
Hydrophobic surface: 414.555	Hydrophilic surface: 28.216

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.