MMsINC Database Search


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MMsINC code: MMs02343800

Type: Neutral
Formula: C₁₂H₁₀BrN₅

SMILES:

Brc1ccc(Nc2ncnc3n(ncc23)C)cc1

InChI:

InChI=1/C12H10BrN5/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-8(13)3-5-9/h2-7H,1H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8179 kcal/mol

Physical Properties
Molecular Weight: 304.151 g/mol	logS: -4.25094	SlogP: 3.2286	Reactive groups: 0

Topological Properties
Globularity: 0.0219102	Sterimol/B1: 2.59767	Sterimol/B2: 2.70565	Sterimol/B3: 4.2317
Sterimol/B4: 4.48318	Sterimol/L: 15.979

Surface and Volume Properties
Accessible surface: 479.55	Positive charged surface: 285.961	Negative charged surface: 187.366	Volume: 243.25
Hydrophobic surface: 394.812	Hydrophilic surface: 84.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.