MMsINC Database Search


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MMsINC code: MMs03397586

Type: Neutral
Formula: C₁₄H₁₁BrN₂

SMILES:

Brc1cc(ccc1)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C14H11BrN2/c1-9-5-6-12-13(7-9)17-14(16-12)10-3-2-4-11(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)=39.0562 kcal/mol

Physical Properties
Molecular Weight: 287.16 g/mol	logS: -6.05455	SlogP: 4.30082	Reactive groups: 0

Topological Properties
Globularity: 0.00420095	Sterimol/B1: 2.16489	Sterimol/B2: 2.51216	Sterimol/B3: 4.25678
Sterimol/B4: 5.1705	Sterimol/L: 14.8816

Surface and Volume Properties
Accessible surface: 477.755	Positive charged surface: 219.864	Negative charged surface: 257.891	Volume: 241.125
Hydrophobic surface: 443.369	Hydrophilic surface: 34.386

Pharmacophoric Properties
Hydrogen bond donors: 2	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.