MMsINC Database Search


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MMsINC code: MMs02814969

Type: Neutral
Formula: C₁₀H₁₃BrN₄O₃

SMILES:

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

InChI:

InChI=1/C10H13BrN4O3/c1-3-14-8(16)6-7(13-9(11)12-6)15(10(14)17)4-5-18-2/h3-5H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.348 kcal/mol

Physical Properties
Molecular Weight: 317.143 g/mol	logS: -2.9563	SlogP: 1.2207	Reactive groups: 0

Topological Properties
Globularity: 0.166992	Sterimol/B1: 2.35157	Sterimol/B2: 3.03968	Sterimol/B3: 3.96309
Sterimol/B4: 9.66704	Sterimol/L: 11.4924

Surface and Volume Properties
Accessible surface: 485.88	Positive charged surface: 305.204	Negative charged surface: 180.676	Volume: 244
Hydrophobic surface: 355.528	Hydrophilic surface: 130.352

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.