MMsINC Database Search


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MMsINC code: MMs02812379

Type: Neutral
Formula: C₂₁H₁₅BrN₄

SMILES:

Brc1cc(cnc1)-c1nc(nc(Nc2ccccc2)c1)-c1ccccc1

InChI:

InChI=1/C21H15BrN4/c22-17-11-16(13-23-14-17)19-12-20(24-18-9-5-2-6-10-18)26-21(25-19)15-7-3-1-4-8-15/h1-14H,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1508 kcal/mol

Physical Properties
Molecular Weight: 403.283 g/mol	logS: -7.13241	SlogP: 5.7117	Reactive groups: 0

Topological Properties
Globularity: 0.0165513	Sterimol/B1: 2.48751	Sterimol/B2: 2.52222	Sterimol/B3: 3.17012
Sterimol/B4: 10.0417	Sterimol/L: 17.0752

Surface and Volume Properties
Accessible surface: 614.115	Positive charged surface: 301.347	Negative charged surface: 302.721	Volume: 346.75
Hydrophobic surface: 547.755	Hydrophilic surface: 66.36

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.