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MMsINC code: MMs03218593

Type: Neutral
Formula: C₈H₉Br₂N₅

SMILES:

BrC(Cn1c2ncnc(N)c2nc1)CBr

InChI:

InChI=1/C8H9Br2N5/c9-1-5(10)2-15-4-14-6-7(11)12-3-13-8(6)15/h3-5H,1-2H2,(H2,11,12,13)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8403 kcal/mol

Physical Properties
Molecular Weight: 335.003 g/mol	logS: -3.58515	SlogP: 2.2532	Reactive groups: 1

Topological Properties
Globularity: 0.0670459	Sterimol/B1: 2.55455	Sterimol/B2: 2.64394	Sterimol/B3: 4.30934
Sterimol/B4: 6.43395	Sterimol/L: 13.4254

Surface and Volume Properties
Accessible surface: 432.772	Positive charged surface: 251.243	Negative charged surface: 181.53	Volume: 224.375
Hydrophobic surface: 151.54	Hydrophilic surface: 281.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.