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MMsINC code: MMs00031589

Type: Neutral
Formula: C₁₂H₁₂BrN₃O₂

SMILES:

Brc1cc2c(NC(=O)C3N(CCNC3)C2=O)cc1

InChI:

InChI=1/C12H12BrN3O2/c13-7-1-2-9-8(5-7)12(18)16-4-3-14-6-10(16)11(17)15-9/h1-2,5,10,14H,3-4,6H2,(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3145 kcal/mol

Physical Properties
Molecular Weight: 310.151 g/mol	logS: -2.78212	SlogP: 0.8152	Reactive groups: 0

Topological Properties
Globularity: 0.0837034	Sterimol/B1: 2.97108	Sterimol/B2: 3.15168	Sterimol/B3: 3.84229
Sterimol/B4: 4.69672	Sterimol/L: 13.1347

Surface and Volume Properties
Accessible surface: 447.823	Positive charged surface: 253.434	Negative charged surface: 194.389	Volume: 237.375
Hydrophobic surface: 328.957	Hydrophilic surface: 118.866

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.