MMsINC Database Search


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

MMsINC code: MMs03005688

Type: Neutral
Formula: C₁₅H₁₅BrN₄O₃

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(O)c1ccccc1

InChI:

InChI=1/C15H15BrN4O3/c1-18-12-11(13(22)19(2)15(18)23)20(14(16)17-12)8-10(21)9-6-4-3-5-7-9/h3-7,10,21H,8H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9634 kcal/mol

Physical Properties
Molecular Weight: 379.214 g/mol	logS: -3.94582	SlogP: 2.3829	Reactive groups: 0

Topological Properties
Globularity: 0.0273634	Sterimol/B1: 2.84776	Sterimol/B2: 3.09186	Sterimol/B3: 4.48235
Sterimol/B4: 6.54428	Sterimol/L: 15.6632

Surface and Volume Properties
Accessible surface: 540.544	Positive charged surface: 314.994	Negative charged surface: 225.55	Volume: 301.25
Hydrophobic surface: 428.92	Hydrophilic surface: 111.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.