MMsINC Database Search


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MMsINC code: MMs03204143

Type: Neutral
Formula: C₁₁H₉BrN₄

SMILES:

Brc1nc2c(n1C)ccc1ncc(nc12)C

InChI:

InChI=1/C11H9BrN4/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9726 kcal/mol

Physical Properties
Molecular Weight: 277.125 g/mol	logS: -3.00331	SlogP: 2.94662	Reactive groups: 0

Topological Properties
Globularity: 0.0129552	Sterimol/B1: 2.51227	Sterimol/B2: 2.51298	Sterimol/B3: 4.30726
Sterimol/B4: 5.92998	Sterimol/L: 12.8646

Surface and Volume Properties
Accessible surface: 435.144	Positive charged surface: 245.256	Negative charged surface: 189.888	Volume: 220.5
Hydrophobic surface: 364.227	Hydrophilic surface: 70.917

Pharmacophoric Properties
Hydrogen bond donors: 0	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.