MMsINC Database Search


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MMsINC code: MMs00772446

Type: Neutral
Formula: C₁₄H₁₇BrN₃+

SMILES:

Brc1ccc([nH+]c1)NCc1ccc(N(C)C)cc1

InChI:

InChI=1/C14H16BrN3/c1-18(2)13-6-3-11(4-7-13)9-16-14-8-5-12(15)10-17-14/h3-8,10H,9H2,1-2H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0802 kcal/mol

Physical Properties
Molecular Weight: 307.215 g/mol	logS: -2.99577	SlogP: 3.2077	Reactive groups: 0

Topological Properties
Globularity: 0.0629795	Sterimol/B1: 2.38471	Sterimol/B2: 3.70245	Sterimol/B3: 3.73992
Sterimol/B4: 4.9053	Sterimol/L: 17.9371

Surface and Volume Properties
Accessible surface: 529.72	Positive charged surface: 346.07	Negative charged surface: 183.649	Volume: 273.125
Hydrophobic surface: 460.484	Hydrophilic surface: 69.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00772447
CHEMBRIDGE-ZINC04597544