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MMsINC code: MMs00095611

Type: Neutral
Formula: C₁₄H₁₂BrN₃O

SMILES:

Brc1cc(C2=NNC(C2)c2cccnc2)c(O)cc1

InChI:

InChI=1/C14H12BrN3O/c15-10-3-4-14(19)11(6-10)13-7-12(17-18-13)9-2-1-5-16-8-9/h1-6,8,12,17,19H,7H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6093 kcal/mol

Physical Properties
Molecular Weight: 318.174 g/mol	logS: -2.75081	SlogP: 3.0839	Reactive groups: 0

Topological Properties
Globularity: 0.0937932	Sterimol/B1: 3.62087	Sterimol/B2: 3.82838	Sterimol/B3: 4.8942
Sterimol/B4: 4.91918	Sterimol/L: 14.3468

Surface and Volume Properties
Accessible surface: 501.261	Positive charged surface: 280.15	Negative charged surface: 221.111	Volume: 259.875
Hydrophobic surface: 399.37	Hydrophilic surface: 101.891

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.