MMsINC Database Search


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MMsINC code: MMs01063186

Type: Neutral
Formula: C₁₅H₁₁BrN₆

SMILES:

Brc1cc(ccc1)C1n2nnnc2NC(=C1)c1cccnc1

InChI:

InChI=1/C15H11BrN6/c16-12-5-1-3-10(7-12)14-8-13(11-4-2-6-17-9-11)18-15-19-20-21-22(14)15/h1-9,14H,(H,18,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3417 kcal/mol

Physical Properties
Molecular Weight: 355.199 g/mol	logS: -3.71593	SlogP: 2.9821	Reactive groups: 0

Topological Properties
Globularity: 0.152711	Sterimol/B1: 2.46642	Sterimol/B2: 3.32808	Sterimol/B3: 6.05727
Sterimol/B4: 7.30274	Sterimol/L: 13.7428

Surface and Volume Properties
Accessible surface: 525.89	Positive charged surface: 234.805	Negative charged surface: 257.454	Volume: 283
Hydrophobic surface: 426.679	Hydrophilic surface: 99.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.