MMsINC Database Search


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MMsINC code: MMs00594752

Type: Neutral
Formula: C₁₄H₁₃BrN₃+

SMILES:

Brc1ccc(cc1)Cn1c2c([nH+]c1N)cccc2

InChI:

InChI=1/C14H12BrN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.28303 kcal/mol

Physical Properties
Molecular Weight: 303.183 g/mol	logS: -4.85511	SlogP: 3.1148	Reactive groups: 0

Topological Properties
Globularity: 0.146382	Sterimol/B1: 3.35174	Sterimol/B2: 3.79253	Sterimol/B3: 4.153
Sterimol/B4: 5.4585	Sterimol/L: 14.5748

Surface and Volume Properties
Accessible surface: 485.833	Positive charged surface: 257.196	Negative charged surface: 228.637	Volume: 256.25
Hydrophobic surface: 385.727	Hydrophilic surface: 100.106

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

MMs00594753
CHEMBRIDGE-ZINC00195503