MMsINC Database Search


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MMsINC code: MMs00504476

Type: Neutral
Formula: C₈H₉BrN₄O₂

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C8H9BrN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.8873 kcal/mol

Physical Properties
Molecular Weight: 273.09 g/mol	logS: -2.38046	SlogP: 1.1836	Reactive groups: 0

Topological Properties
Globularity: 0.0357491	Sterimol/B1: 2.37797	Sterimol/B2: 2.51297	Sterimol/B3: 3.3088
Sterimol/B4: 5.7944	Sterimol/L: 11.1351

Surface and Volume Properties
Accessible surface: 406.583	Positive charged surface: 258.416	Negative charged surface: 148.167	Volume: 199.625
Hydrophobic surface: 307.016	Hydrophilic surface: 99.567

Pharmacophoric Properties
Hydrogen bond donors: 0	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.