MMsINC Database Search


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MMsINC code: MMs00125353

Type: Neutral
Formula: C₈H₉BrN₄O₂

SMILES:

Brc1nc2N(C)C(=O)NC(=O)c2n1CC

InChI:

InChI=1/C8H9BrN4O2/c1-3-13-4-5(10-7(13)9)12(2)8(15)11-6(4)14/h3H2,1-2H3,(H,11,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.0958 kcal/mol

Physical Properties
Molecular Weight: 273.09 g/mol	logS: -2.81366	SlogP: 1.2315	Reactive groups: 0

Topological Properties
Globularity: 0.0640026	Sterimol/B1: 2.05239	Sterimol/B2: 3.41737	Sterimol/B3: 4.02025
Sterimol/B4: 5.68276	Sterimol/L: 11.5148

Surface and Volume Properties
Accessible surface: 403.35	Positive charged surface: 226.461	Negative charged surface: 176.889	Volume: 197.375
Hydrophobic surface: 237.93	Hydrophilic surface: 165.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.