MMsINC Database Search


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

MMsINC code: MMs01987929

Type: Ionized
Formula: C₁₃H₁₃BrN₃O₂-

SMILES:

Brc1cc2c(ncnc2NC(CCC)C(=O)[O-])cc1

InChI:

InChI=1/C13H14BrN3O2/c1-2-3-11(13(18)19)17-12-9-6-8(14)4-5-10(9)15-7-16-12/h4-7,11H,2-3H2,1H3,(H,18,19)(H,15,16,17)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3565 kcal/mol

Physical Properties
Molecular Weight: 323.17 g/mol	logS: -4.63302	SlogP: 1.7228	Reactive groups: 0

Topological Properties
Globularity: 0.188727	Sterimol/B1: 2.64468	Sterimol/B2: 2.80051	Sterimol/B3: 5.48577
Sterimol/B4: 6.67889	Sterimol/L: 12.7814

Surface and Volume Properties
Accessible surface: 502.538	Positive charged surface: 251.731	Negative charged surface: 247.133	Volume: 262
Hydrophobic surface: 336.106	Hydrophilic surface: 166.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01987928
IFLAB-ZINC01912282