MMsINC Database Search


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MMsINC code: MMs02127061

Type: Neutral
Formula: C₁₂H₁₀BrN₇

SMILES:

Brc1ccc(-n2nnnc2-c2cnc(nc2C)N)cc1

InChI:

InChI=1/C12H10BrN7/c1-7-10(6-15-12(14)16-7)11-17-18-19-20(11)9-4-2-8(13)3-5-9/h2-6H,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0765 kcal/mol

Physical Properties
Molecular Weight: 332.165 g/mol	logS: -4.36825	SlogP: 1.77242	Reactive groups: 0

Topological Properties
Globularity: 0.1208	Sterimol/B1: 2.34004	Sterimol/B2: 3.86503	Sterimol/B3: 4.29295
Sterimol/B4: 6.82437	Sterimol/L: 12.5351

Surface and Volume Properties
Accessible surface: 494.018	Positive charged surface: 220.867	Negative charged surface: 240.139	Volume: 256.25
Hydrophobic surface: 348.658	Hydrophilic surface: 145.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.