MMsINC Database Search


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MMsINC code: MMs03821058

Type: Neutral
Formula: C₁₅H₁₀BrN₃O₂

SMILES:

Brc1ccccc1-c1oc(O)c(n1)\C=N\c1ncccc1

InChI:

InChI=1/C15H10BrN3O2/c16-11-6-2-1-5-10(11)14-19-12(15(20)21-14)9-18-13-7-3-4-8-17-13/h1-9,20H/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7256 kcal/mol

Physical Properties
Molecular Weight: 344.168 g/mol	logS: -5.05555	SlogP: 3.9553	Reactive groups: 0

Topological Properties
Globularity: 0.00113489	Sterimol/B1: 2.097	Sterimol/B2: 2.32687	Sterimol/B3: 2.56431
Sterimol/B4: 7.49607	Sterimol/L: 16.8275

Surface and Volume Properties
Accessible surface: 539.484	Positive charged surface: 291.299	Negative charged surface: 248.185	Volume: 275.125
Hydrophobic surface: 419.43	Hydrophilic surface: 120.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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.