MMsINC Database Search


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

MMsINC code: MMs00107603

Type: Neutral
Formula: C₉H₁₁BrN₄O₄

SMILES:

Brc1nc2N(C)C(=O)NC(=O)c2n1CC(O)CO

InChI:

InChI=1/C9H11BrN4O4/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)2-4(16)3-15/h4,15-16H,2-3H2,1H3,(H,12,17,18)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.55407 kcal/mol

Physical Properties
Molecular Weight: 319.115 g/mol	logS: -2.08137	SlogP: -0.4352	Reactive groups: 0

Topological Properties
Globularity: 0.0577413	Sterimol/B1: 2.61539	Sterimol/B2: 3.42001	Sterimol/B3: 4.88087
Sterimol/B4: 5.1872	Sterimol/L: 13.5846

Surface and Volume Properties
Accessible surface: 451.543	Positive charged surface: 267.632	Negative charged surface: 183.911	Volume: 230.125
Hydrophobic surface: 233.94	Hydrophilic surface: 217.603

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.