MMsINC Database Search


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MMsINC code: MMs02343827

Type: Neutral
Formula: C₁₈H₁₄Br₂N₆

SMILES:

Brc1ccc(Nc2nc(nc3n(ncc23)C)Nc2ccc(Br)cc2)cc1

InChI:

InChI=1/C18H14Br2N6/c1-26-17-15(10-21-26)16(22-13-6-2-11(19)3-7-13)24-18(25-17)23-14-8-4-12(20)5-9-14/h2-10H,1H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1242 kcal/mol

Physical Properties
Molecular Weight: 474.16 g/mol	logS: -7.56339	SlogP: 5.7347	Reactive groups: 0

Topological Properties
Globularity: 0.0347732	Sterimol/B1: 2.52673	Sterimol/B2: 2.67737	Sterimol/B3: 3.41484
Sterimol/B4: 9.14689	Sterimol/L: 17.6995

Surface and Volume Properties
Accessible surface: 643.347	Positive charged surface: 314.279	Negative charged surface: 323.782	Volume: 359.625
Hydrophobic surface: 569.988	Hydrophilic surface: 73.359

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.