MMsINC Database Search


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

MMsINC code: MMs00031695

Type: Neutral
Formula: C₁₅H₁₇BrN₄O₃

SMILES:

Brc1cc2c(NC(=O)C3N(CCN(C3)C(=O)CNC)C2=O)cc1

InChI:

InChI=1/C15H17BrN4O3/c1-17-7-13(21)19-4-5-20-12(8-19)14(22)18-11-3-2-9(16)6-10(11)15(20)23/h2-3,6,12,17H,4-5,7-8H2,1H3,(H,18,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.936 kcal/mol

Physical Properties
Molecular Weight: 381.23 g/mol	logS: -2.8487	SlogP: 0.2736	Reactive groups: 0

Topological Properties
Globularity: 0.074759	Sterimol/B1: 2.97995	Sterimol/B2: 4.32057	Sterimol/B3: 4.56757
Sterimol/B4: 5.40051	Sterimol/L: 16.8953

Surface and Volume Properties
Accessible surface: 560.691	Positive charged surface: 346.334	Negative charged surface: 214.357	Volume: 303
Hydrophobic surface: 412.339	Hydrophilic surface: 148.352

Pharmacophoric Properties
Hydrogen bond donors: 2	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.