MMsINC Database Search


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

MMsINC code: MMs03947017

Type: Neutral
Formula: C₁₇H₁₀BrN₃O₃

SMILES:

Brc1cc(N2NC(=O)/C(=C/3\c4c(NC\3=O)cccc4)/C2=O)ccc1

InChI:

InChI=1/C17H10BrN3O3/c18-9-4-3-5-10(8-9)21-17(24)14(16(23)20-21)13-11-6-1-2-7-12(11)19-15(13)22/h1-8H,(H,19,22)(H,20,23)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.25 kcal/mol

Physical Properties
Molecular Weight: 384.189 g/mol	logS: -5.64853	SlogP: 2.2328	Reactive groups: 0

Topological Properties
Globularity: 0.0013661	Sterimol/B1: 2.097	Sterimol/B2: 2.59639	Sterimol/B3: 3.50782
Sterimol/B4: 7.84573	Sterimol/L: 15.3172

Surface and Volume Properties
Accessible surface: 539.324	Positive charged surface: 242.853	Negative charged surface: 296.471	Volume: 297.375
Hydrophobic surface: 385.402	Hydrophilic surface: 153.922

Pharmacophoric Properties
Hydrogen bond donors: 2	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.