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MMsINC code: MMs00946079

Type: Neutral
Formula: C₁₉H₁₆BrN₄+

SMILES:

BrC=1C=Cc2[nH+]c(-c3ncccc3)c(n2C=1)Nc1ccc(cc1)C

InChI:

InChI=1/C19H15BrN4/c1-13-5-8-15(9-6-13)22-19-18(16-4-2-3-11-21-16)23-17-10-7-14(20)12-24(17)19/h2-12,22H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3421 kcal/mol

Physical Properties
Molecular Weight: 380.269 g/mol	logS: -5.26175	SlogP: 4.74522	Reactive groups: 0

Topological Properties
Globularity: 0.0610349	Sterimol/B1: 2.84184	Sterimol/B2: 3.77427	Sterimol/B3: 4.07149
Sterimol/B4: 8.56135	Sterimol/L: 15.2732

Surface and Volume Properties
Accessible surface: 593.23	Positive charged surface: 335.122	Negative charged surface: 258.107	Volume: 332.875
Hydrophobic surface: 528.302	Hydrophilic surface: 64.928

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00946080
CHEMDIV-ZINC04733914