MMsINC Database Search


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MMsINC code: MMs02697185

Type: Neutral
Formula: C₁₆H₁₆BrN₃

SMILES:

Brc1ccc(Nc2nc3c(n2CCC)cccc3)cc1

InChI:

InChI=1/C16H16BrN3/c1-2-11-20-15-6-4-3-5-14(15)19-16(20)18-13-9-7-12(17)8-10-13/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8219 kcal/mol

Physical Properties
Molecular Weight: 330.229 g/mol	logS: -5.54002	SlogP: 5.2188	Reactive groups: 0

Topological Properties
Globularity: 0.0604292	Sterimol/B1: 2.11208	Sterimol/B2: 2.46199	Sterimol/B3: 3.53875
Sterimol/B4: 9.70224	Sterimol/L: 15.2074

Surface and Volume Properties
Accessible surface: 547.142	Positive charged surface: 282.819	Negative charged surface: 264.322	Volume: 287
Hydrophobic surface: 495.704	Hydrophilic surface: 51.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.