MMsINC Database Search


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MMsINC code: MMs00590403

Type: Neutral
Formula: C₁₅H₁₂BrN₃O

SMILES:

Brc1cc2c(ncnc2Nc2cc(ccc2O)C)cc1

InChI:

InChI=1/C15H12BrN3O/c1-9-2-5-14(20)13(6-9)19-15-11-7-10(16)3-4-12(11)17-8-18-15/h2-8,20H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9081 kcal/mol

Physical Properties
Molecular Weight: 330.185 g/mol	logS: -5.26836	SlogP: 4.14992	Reactive groups: 0

Topological Properties
Globularity: 0.0226723	Sterimol/B1: 2.55191	Sterimol/B2: 2.90672	Sterimol/B3: 3.20883
Sterimol/B4: 6.86491	Sterimol/L: 14.2364

Surface and Volume Properties
Accessible surface: 510.237	Positive charged surface: 258.225	Negative charged surface: 246.452	Volume: 268
Hydrophobic surface: 396.374	Hydrophilic surface: 113.863

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.