MMsINC Database Search


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

MMsINC code: MMs00062480

Type: Neutral
Formula: C₁₀H₁₁BrN₄O₂

SMILES:

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

InChI:

InChI=1/C10H11BrN4O2/c1-5(2)4-15-6-7(12-9(15)11)14(3)10(17)13-8(6)16/h1,4H2,2-3H3,(H,13,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.1914 kcal/mol

Physical Properties
Molecular Weight: 299.128 g/mol	logS: -2.99963	SlogP: 1.7877	Reactive groups: 0

Topological Properties
Globularity: 0.0950264	Sterimol/B1: 2.35354	Sterimol/B2: 2.80128	Sterimol/B3: 3.95952
Sterimol/B4: 7.08959	Sterimol/L: 11.9221

Surface and Volume Properties
Accessible surface: 436.74	Positive charged surface: 240.788	Negative charged surface: 195.951	Volume: 230
Hydrophobic surface: 259.166	Hydrophilic surface: 177.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.