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MMsINC code: MMs03536792

Type: Neutral
Formula: C₁₀H₁₄BrN₄O₂+

SMILES:

BrCCC[n+]1c2c([nH]c1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C10H13BrN4O2/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)5-3-4-11/h6H,3-5H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.14246 kcal/mol

Physical Properties
Molecular Weight: 302.152 g/mol	logS: -1.95924	SlogP: 0.9954	Reactive groups: 1

Topological Properties
Globularity: 0.0657533	Sterimol/B1: 2.92691	Sterimol/B2: 3.25307	Sterimol/B3: 3.7522
Sterimol/B4: 6.66121	Sterimol/L: 13.3758

Surface and Volume Properties
Accessible surface: 471.105	Positive charged surface: 332.736	Negative charged surface: 138.368	Volume: 237.625
Hydrophobic surface: 247.824	Hydrophilic surface: 223.281

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.