MMsINC Database Search


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MMsINC code: MMs00060782

Type: Neutral
Formula: C₁₃H₁₄BrN₃

SMILES:

Brc1cc(ccc1Nc1nc(cc(n1)C)C)C

InChI:

InChI=1/C13H14BrN3/c1-8-4-5-12(11(14)6-8)17-13-15-9(2)7-10(3)16-13/h4-7H,1-3H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3554 kcal/mol

Physical Properties
Molecular Weight: 292.18 g/mol	logS: -4.70089	SlogP: 3.90796	Reactive groups: 0

Topological Properties
Globularity: 0.0272345	Sterimol/B1: 2.67885	Sterimol/B2: 3.18764	Sterimol/B3: 4.05189
Sterimol/B4: 6.43437	Sterimol/L: 14.2411

Surface and Volume Properties
Accessible surface: 491.278	Positive charged surface: 267.035	Negative charged surface: 224.243	Volume: 249.25
Hydrophobic surface: 455.976	Hydrophilic surface: 35.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.