MMsINC Database Search


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MMsINC code: MMs01037836

Type: Neutral
Formula: C₁₉H₁₃BrN₆

SMILES:

Brc1ccccc1-n1ncc2-c3nc(nn3C=Nc12)Cc1ccccc1

InChI:

InChI=1/C19H13BrN6/c20-15-8-4-5-9-16(15)26-18-14(11-22-26)19-23-17(24-25(19)12-21-18)10-13-6-2-1-3-7-13/h1-9,11-12H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.196 kcal/mol

Physical Properties
Molecular Weight: 405.259 g/mol	logS: -6.31008	SlogP: 4.00557	Reactive groups: 0

Topological Properties
Globularity: 0.0657938	Sterimol/B1: 2.49734	Sterimol/B2: 4.18638	Sterimol/B3: 5.40701
Sterimol/B4: 5.41493	Sterimol/L: 17.6743

Surface and Volume Properties
Accessible surface: 613.254	Positive charged surface: 331.931	Negative charged surface: 281.323	Volume: 335.75
Hydrophobic surface: 538.484	Hydrophilic surface: 74.77

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.