MMsINC Database Search


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MMsINC code: MMs03917829

Type: Neutral
Formula: C₁₆H₉Br₂N₃O

SMILES:

Brc1cc(Br)cc2nc([nH]c12)C1=Cc2c(OC1=N)cccc2

InChI:

InChI=1/C16H9Br2N3O/c17-9-6-11(18)14-12(7-9)20-16(21-14)10-5-8-3-1-2-4-13(8)22-15(10)19/h1-7,19H,(H,20,21)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2542 kcal/mol

Physical Properties
Molecular Weight: 419.076 g/mol	logS: -7.18155	SlogP: 4.99817	Reactive groups: 0

Topological Properties
Globularity: 0.00342529	Sterimol/B1: 2.25565	Sterimol/B2: 2.5718	Sterimol/B3: 3.06199
Sterimol/B4: 6.50784	Sterimol/L: 17.0482

Surface and Volume Properties
Accessible surface: 558.173	Positive charged surface: 217.228	Negative charged surface: 340.944	Volume: 301.375
Hydrophobic surface: 471.288	Hydrophilic surface: 86.885

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.