MMsINC Database Search


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MMsINC code: MMs00999415

Type: Neutral
Formula: C₂₂H₁₈BrN₃

SMILES:

Brc1cc(ccc1Nc1nc(nc2c1cccc2)-c1cc(ccc1)C)C

InChI:

InChI=1/C22H18BrN3/c1-14-6-5-7-16(12-14)21-24-19-9-4-3-8-17(19)22(26-21)25-20-11-10-15(2)13-18(20)23/h3-13H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1176 kcal/mol

Physical Properties
Molecular Weight: 404.311 g/mol	logS: -8.78989	SlogP: 6.41974	Reactive groups: 0

Topological Properties
Globularity: 0.0214647	Sterimol/B1: 2.90169	Sterimol/B2: 3.33325	Sterimol/B3: 3.48747
Sterimol/B4: 10.4647	Sterimol/L: 14.641

Surface and Volume Properties
Accessible surface: 617.426	Positive charged surface: 303.75	Negative charged surface: 303.806	Volume: 358.75
Hydrophobic surface: 583.523	Hydrophilic surface: 33.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.