MMsINC Database Search


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MMsINC code: MMs01985561

Type: Neutral
Formula: C₁₂H₁₄BrN₃

SMILES:

Brc1cc2c(ncnc2NCCCC)cc1

InChI:

InChI=1/C12H14BrN3/c1-2-3-6-14-12-10-7-9(13)4-5-11(10)15-8-16-12/h4-5,7-8H,2-3,6H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1848 kcal/mol

Physical Properties
Molecular Weight: 280.169 g/mol	logS: -4.37673	SlogP: 3.6043	Reactive groups: 0

Topological Properties
Globularity: 0.0172124	Sterimol/B1: 2.3752	Sterimol/B2: 2.37577	Sterimol/B3: 5.26973
Sterimol/B4: 5.98723	Sterimol/L: 14.7423

Surface and Volume Properties
Accessible surface: 476.633	Positive charged surface: 281.117	Negative charged surface: 190.108	Volume: 237.5
Hydrophobic surface: 371.606	Hydrophilic surface: 105.027

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.