MMsINC Database Search


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MMsINC code: MMs00829662

Type: Neutral
Formula: C₇H₇BrN₄O₂

SMILES:

Brc1[nH]c2c(n1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.6637 kcal/mol

Physical Properties
Molecular Weight: 259.063 g/mol	logS: -2.48645	SlogP: 0.814	Reactive groups: 0

Topological Properties
Globularity: 0.0313912	Sterimol/B1: 2.01684	Sterimol/B2: 2.37444	Sterimol/B3: 2.5127
Sterimol/B4: 7.04259	Sterimol/L: 11.9068

Surface and Volume Properties
Accessible surface: 387.637	Positive charged surface: 220.703	Negative charged surface: 166.934	Volume: 181.75
Hydrophobic surface: 254.506	Hydrophilic surface: 133.131

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.