MMsINC Database Search


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MMsINC code: MMs03080371

Type: Ionized
Formula: C₁₇H₁₈BrN₄O+

SMILES:

Brc1c2nc3c(nc2ccc1)cccc3C(=O)NCC[NH+](C)C

InChI:

InChI=1/C17H17BrN4O/c1-22(2)10-9-19-17(23)11-5-3-7-13-15(11)21-16-12(18)6-4-8-14(16)20-13/h3-8H,9-10H2,1-2H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.284 kcal/mol

Physical Properties
Molecular Weight: 374.262 g/mol	logS: -3.60958	SlogP: 1.4198	Reactive groups: 0

Topological Properties
Globularity: 0.0444833	Sterimol/B1: 2.22326	Sterimol/B2: 4.79308	Sterimol/B3: 5.04255
Sterimol/B4: 7.28575	Sterimol/L: 15.2668

Surface and Volume Properties
Accessible surface: 561.037	Positive charged surface: 358.641	Negative charged surface: 202.396	Volume: 321.75
Hydrophobic surface: 433.491	Hydrophilic surface: 127.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs03080370
PUBCHEM-ZINC03871308