MMsINC Database Search


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MMsINC code: MMs02814970

Type: Neutral
Formula: C₁₀H₁₁BrN₄O₂

SMILES:

Brc1[nH]c2c(n1)N(C1CC1)C(=O)N(CC)C2=O

InChI:

InChI=1/C10H11BrN4O2/c1-2-14-8(16)6-7(13-9(11)12-6)15(10(14)17)5-3-4-5/h5H,2-4H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.47922 kcal/mol

Physical Properties
Molecular Weight: 299.128 g/mol	logS: -3.36604	SlogP: 1.7367	Reactive groups: 0

Topological Properties
Globularity: 0.0848875	Sterimol/B1: 2.10274	Sterimol/B2: 3.65222	Sterimol/B3: 3.72737
Sterimol/B4: 6.55006	Sterimol/L: 11.8159

Surface and Volume Properties
Accessible surface: 447.438	Positive charged surface: 231.359	Negative charged surface: 216.08	Volume: 226.875
Hydrophobic surface: 273.667	Hydrophilic surface: 173.771

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.