MMsINC Database Search


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MMsINC code: MMs02523564

Type: Neutral
Formula: C₁₁H₁₀BrN₃

SMILES:

Brc1cc2c(ncnc2NCC=C)cc1

InChI:

InChI=1/C11H10BrN3/c1-2-5-13-11-9-6-8(12)3-4-10(9)14-7-15-11/h2-4,6-7H,1,5H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2117 kcal/mol

Physical Properties
Molecular Weight: 264.126 g/mol	logS: -3.82876	SlogP: 2.9902	Reactive groups: 0

Topological Properties
Globularity: 0.0252266	Sterimol/B1: 2.25838	Sterimol/B2: 3.16162	Sterimol/B3: 5.24127
Sterimol/B4: 5.91209	Sterimol/L: 13.0577

Surface and Volume Properties
Accessible surface: 440.93	Positive charged surface: 223.324	Negative charged surface: 212.982	Volume: 217.25
Hydrophobic surface: 301.743	Hydrophilic surface: 139.187

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.