MMsINC Database Search


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MMsINC code: MMs02310385

Type: Neutral
Formula: C₁₁H₁₁BrN₄

SMILES:

Brc1ccc(Nc2nc(nc(c2)C)N)cc1

InChI:

InChI=1/C11H11BrN4/c1-7-6-10(16-11(13)14-7)15-9-4-2-8(12)3-5-9/h2-6H,1H3,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1562 kcal/mol

Physical Properties
Molecular Weight: 279.141 g/mol	logS: -3.94572	SlogP: 2.87332	Reactive groups: 0

Topological Properties
Globularity: 0.0319318	Sterimol/B1: 2.62798	Sterimol/B2: 2.67604	Sterimol/B3: 3.16873
Sterimol/B4: 5.61189	Sterimol/L: 14.7271

Surface and Volume Properties
Accessible surface: 461.907	Positive charged surface: 245.747	Negative charged surface: 216.16	Volume: 226.875
Hydrophobic surface: 345.364	Hydrophilic surface: 116.543

Pharmacophoric Properties
Hydrogen bond donors: 2	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.