MMsINC Database Search


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

MMsINC code: MMs01294617

Type: Neutral
Formula: C₁₉H₁₉BrN₄O

SMILES:

Brc1cc\2c(NC(=O)/C/2=N\N2CCN(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C19H19BrN4O/c20-15-6-7-17-16(12-15)18(19(25)21-17)22-24-10-8-23(9-11-24)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.17 kcal/mol

Physical Properties
Molecular Weight: 399.292 g/mol	logS: -4.81338	SlogP: 3.1895	Reactive groups: 0

Topological Properties
Globularity: 0.0695662	Sterimol/B1: 2.24101	Sterimol/B2: 4.11751	Sterimol/B3: 5.30058
Sterimol/B4: 5.60442	Sterimol/L: 18.2518

Surface and Volume Properties
Accessible surface: 620.148	Positive charged surface: 367.77	Negative charged surface: 252.379	Volume: 342.25
Hydrophobic surface: 538.134	Hydrophilic surface: 82.014

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01294618
ENAMINE-ZINC03172160