MMsINC Database Search


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MMsINC code: MMs02314013

Type: Neutral
Formula: C₁₂H₁₃BrN₄

SMILES:

Brc1c(nc(nc1Nc1ccccc1C)N)C

InChI:

InChI=1/C12H13BrN4/c1-7-5-3-4-6-9(7)16-11-10(13)8(2)15-12(14)17-11/h3-6H,1-2H3,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6107 kcal/mol

Physical Properties
Molecular Weight: 293.168 g/mol	logS: -4.10619	SlogP: 3.18174	Reactive groups: 0

Topological Properties
Globularity: 0.0328206	Sterimol/B1: 2.19871	Sterimol/B2: 2.8056	Sterimol/B3: 3.24107
Sterimol/B4: 7.13303	Sterimol/L: 13.1171

Surface and Volume Properties
Accessible surface: 464.359	Positive charged surface: 258.834	Negative charged surface: 205.526	Volume: 242.75
Hydrophobic surface: 363.988	Hydrophilic surface: 100.371

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