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MMsINC code: MMs03544646

Type: Neutral
Formula: C₁₃H₁₀Br₂N₄O

SMILES:

Brc1cc(Br)cc(\C=N\N=C(\N)/c2ncccc2)c1O

InChI:

InChI=1/C13H10Br2N4O/c14-9-5-8(12(20)10(15)6-9)7-18-19-13(16)11-3-1-2-4-17-11/h1-7,20H,(H2,16,19)/b18-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4218 kcal/mol

Physical Properties
Molecular Weight: 398.058 g/mol	logS: -4.45252	SlogP: 3.0516	Reactive groups: 0

Topological Properties
Globularity: 0.00138622	Sterimol/B1: 2.15329	Sterimol/B2: 2.30148	Sterimol/B3: 3.17498
Sterimol/B4: 6.63275	Sterimol/L: 16.9579

Surface and Volume Properties
Accessible surface: 548.798	Positive charged surface: 254.83	Negative charged surface: 293.968	Volume: 285.375
Hydrophobic surface: 430.862	Hydrophilic surface: 117.936

Pharmacophoric Properties
Hydrogen bond donors: 2	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.