MMsINC Database Search


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

MMsINC code: MMs01079180

Type: Neutral
Formula: C₁₇H₁₈BrN₅O₂

SMILES:

Brc1cc\2c(N(CCCC)C(=O)/C/2=N/NC(=O)c2[nH]nc(c2)C)cc1

InChI:

InChI=1/C17H18BrN5O2/c1-3-4-7-23-14-6-5-11(18)9-12(14)15(17(23)25)21-22-16(24)13-8-10(2)19-20-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20)(H,22,24)/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2331 kcal/mol

Physical Properties
Molecular Weight: 404.268 g/mol	logS: -5.11883	SlogP: 2.76142	Reactive groups: 0

Topological Properties
Globularity: 0.0270637	Sterimol/B1: 2.13844	Sterimol/B2: 2.30972	Sterimol/B3: 4.22722
Sterimol/B4: 11.7193	Sterimol/L: 16.7011

Surface and Volume Properties
Accessible surface: 642.651	Positive charged surface: 344.501	Negative charged surface: 298.15	Volume: 338.5
Hydrophobic surface: 468.279	Hydrophilic surface: 174.372

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.