MMsINC Database Search


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

MMsINC code: MMs00042177

Type: Neutral
Formula: C₁₀H₁₁BrN₄O₃

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(=O)C

InChI:

InChI=1/C10H11BrN4O3/c1-5(16)4-15-6-7(12-9(15)11)13(2)10(18)14(3)8(6)17/h4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.3986 kcal/mol

Physical Properties
Molecular Weight: 315.127 g/mol	logS: -2.71917	SlogP: 1.1428	Reactive groups: 1

Topological Properties
Globularity: 0.0621245	Sterimol/B1: 2.78035	Sterimol/B2: 3.39442	Sterimol/B3: 4.16032
Sterimol/B4: 6.41938	Sterimol/L: 12.5415

Surface and Volume Properties
Accessible surface: 464.482	Positive charged surface: 278.242	Negative charged surface: 186.241	Volume: 236.875
Hydrophobic surface: 348.055	Hydrophilic surface: 116.427

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.