MMsINC Database Search


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MMsINC code: MMs02683478

Type: Neutral
Formula: C₁₃H₁₁BrN₂O

SMILES:

Brc1cc(\C=N\c2ncc(cc2)C)c(O)cc1

InChI:

InChI=1/C13H11BrN2O/c1-9-2-5-13(15-7-9)16-8-10-6-11(14)3-4-12(10)17/h2-8,17H,1H3/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1222 kcal/mol

Physical Properties
Molecular Weight: 291.148 g/mol	logS: -3.25165	SlogP: 3.60872	Reactive groups: 0

Topological Properties
Globularity: 0.00549625	Sterimol/B1: 2.20236	Sterimol/B2: 2.50774	Sterimol/B3: 4.32316
Sterimol/B4: 4.35536	Sterimol/L: 15.3928

Surface and Volume Properties
Accessible surface: 485.062	Positive charged surface: 261.991	Negative charged surface: 223.072	Volume: 241.625
Hydrophobic surface: 415.273	Hydrophilic surface: 69.789

Pharmacophoric Properties
Hydrogen bond donors: 1	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.