MMsINC Database Search


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MMsINC code: MMs02930674

Type: Neutral
Formula: C₁₁H₉BrN₄

SMILES:

Brc1cnn(C)c1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C11H9BrN4/c1-16-10(7(12)6-13-16)11-14-8-4-2-3-5-9(8)15-11/h2-6H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1093 kcal/mol

Physical Properties
Molecular Weight: 277.125 g/mol	logS: -3.87948	SlogP: 3.0851	Reactive groups: 0

Topological Properties
Globularity: 0.00798019	Sterimol/B1: 2.01933	Sterimol/B2: 2.09474	Sterimol/B3: 2.49147
Sterimol/B4: 7.53877	Sterimol/L: 12.8013

Surface and Volume Properties
Accessible surface: 433.143	Positive charged surface: 235.762	Negative charged surface: 197.381	Volume: 216.875
Hydrophobic surface: 394.952	Hydrophilic surface: 38.191

Pharmacophoric Properties
Hydrogen bond donors: 2	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.