MMsINC Database Search


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MMsINC code: MMs03215953

Type: Neutral
Formula: C₁₂H₁₁BrN₄

SMILES:

Brc1nc2c(n1C)c(cc1nc(cnc12)C)C

InChI:

InChI=1/C12H11BrN4/c1-6-4-8-9(14-5-7(2)15-8)10-11(6)17(3)12(13)16-10/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2231 kcal/mol

Physical Properties
Molecular Weight: 291.152 g/mol	logS: -3.16378	SlogP: 3.25504	Reactive groups: 0

Topological Properties
Globularity: 0.016676	Sterimol/B1: 2.1769	Sterimol/B2: 2.40664	Sterimol/B3: 2.5051
Sterimol/B4: 7.90554	Sterimol/L: 13.227

Surface and Volume Properties
Accessible surface: 456.78	Positive charged surface: 255.022	Negative charged surface: 201.758	Volume: 233.75
Hydrophobic surface: 384.75	Hydrophilic surface: 72.03

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.