MMsINC Database Search


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MMsINC code: MMs01771292

Type: Neutral
Formula: C₆H₅BrN₄O₂

SMILES:

Brc1[nH]c2c(n1)N(C)C(=O)NC2=O

InChI:

InChI=1/C6H5BrN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-29.3902 kcal/mol

Physical Properties
Molecular Weight: 245.036 g/mol	logS: -2.59244	SlogP: 0.4718	Reactive groups: 0

Topological Properties
Globularity: 0.0214663	Sterimol/B1: 2.16876	Sterimol/B2: 2.51263	Sterimol/B3: 2.72089
Sterimol/B4: 6.305	Sterimol/L: 10.7302

Surface and Volume Properties
Accessible surface: 360.487	Positive charged surface: 176.923	Negative charged surface: 183.564	Volume: 163.125
Hydrophobic surface: 178.626	Hydrophilic surface: 181.861

Pharmacophoric Properties
Hydrogen bond donors: 3	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.