MMsINC Database Search


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MMsINC code: MMs02609410

Type: Neutral
Formula: C₁₈H₁₇BrN₄

SMILES:

Brc1cc(cnc1)-c1nc(nc(NCCc2ccccc2)c1)C

InChI:

InChI=1/C18H17BrN4/c1-13-22-17(15-9-16(19)12-20-11-15)10-18(23-13)21-8-7-14-5-3-2-4-6-14/h2-6,9-12H,7-8H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1247 kcal/mol

Physical Properties
Molecular Weight: 369.266 g/mol	logS: -4.44455	SlogP: 4.26409	Reactive groups: 0

Topological Properties
Globularity: 0.0476149	Sterimol/B1: 2.34735	Sterimol/B2: 3.61726	Sterimol/B3: 3.61844
Sterimol/B4: 9.89789	Sterimol/L: 16.977

Surface and Volume Properties
Accessible surface: 616.404	Positive charged surface: 346.013	Negative charged surface: 264.799	Volume: 325.5
Hydrophobic surface: 532.446	Hydrophilic surface: 83.958

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

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Ions/Tautomers related molecules: no related molecules available.