MMsINC Database Search


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MMsINC code: MMs00591768

Type: Neutral
Formula: C₁₁H₁₄BrN₅

SMILES:

Brc1ccccc1NC=1NC(N=C(N=1)N)(C)C

InChI:

InChI=1/C11H14BrN5/c1-11(2)16-9(13)15-10(17-11)14-8-6-4-3-5-7(8)12/h3-6H,1-2H3,(H4,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.2622 kcal/mol

Physical Properties
Molecular Weight: 296.172 g/mol	logS: -3.90186	SlogP: 1.871	Reactive groups: 0

Topological Properties
Globularity: 0.0750063	Sterimol/B1: 2.05349	Sterimol/B2: 4.66046	Sterimol/B3: 4.66324
Sterimol/B4: 5.837	Sterimol/L: 13.403

Surface and Volume Properties
Accessible surface: 472.663	Positive charged surface: 264	Negative charged surface: 208.664	Volume: 242.625
Hydrophobic surface: 321.368	Hydrophilic surface: 151.295

Pharmacophoric Properties
Hydrogen bond donors: 3	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.