MMsINC Database Search


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MMsINC code: MMs00000633

Type: Neutral
Formula: C₁₁H₁₄BrN₂+

SMILES:

Brc1cc2c([nH]cc2CCC[NH3+])cc1

InChI:

InChI=1/C11H13BrN2/c12-9-3-4-11-10(6-9)8(7-14-11)2-1-5-13/h3-4,6-7,14H,1-2,5,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2396 kcal/mol

Physical Properties
Molecular Weight: 254.151 g/mol	logS: -2.66894	SlogP: 2.10487	Reactive groups: 0

Topological Properties
Globularity: 0.0707659	Sterimol/B1: 2.58231	Sterimol/B2: 3.52906	Sterimol/B3: 4.76354
Sterimol/B4: 5.94235	Sterimol/L: 12.6192

Surface and Volume Properties
Accessible surface: 443.975	Positive charged surface: 267.843	Negative charged surface: 172.124	Volume: 218.875
Hydrophobic surface: 316.276	Hydrophilic surface: 127.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs00000634
ACDBLOCKS-ZINC02534046