MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00125354

Type: Neutral
Formula: C₁₀H₁₃BrN₄O₂

SMILES:

Brc1nc2N(C)C(=O)NC(=O)c2n1C(CC)C

InChI:

InChI=1/C10H13BrN4O2/c1-4-5(2)15-6-7(12-9(15)11)14(3)10(17)13-8(6)16/h5H,4H2,1-3H3,(H,13,16,17)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.05847 kcal/mol

Physical Properties
Molecular Weight: 301.144 g/mol	logS: -3.34264	SlogP: 2.0117	Reactive groups: 0

Topological Properties
Globularity: 0.095074	Sterimol/B1: 2.47866	Sterimol/B2: 3.78864	Sterimol/B3: 4.75192
Sterimol/B4: 5.78087	Sterimol/L: 12.6665

Surface and Volume Properties
Accessible surface: 444.603	Positive charged surface: 254.233	Negative charged surface: 190.371	Volume: 230
Hydrophobic surface: 260.105	Hydrophilic surface: 184.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.