MMsINC Database Search


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MMsINC code: MMs03215971

Type: Neutral
Formula: C₁₂H₁₁BrN₄

SMILES:

Brc1nc2c(n1C)cc(c1nc(cnc12)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3967 kcal/mol

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

Topological Properties
Globularity: 0.0176475	Sterimol/B1: 2.14862	Sterimol/B2: 2.51185	Sterimol/B3: 2.52305
Sterimol/B4: 8.02969	Sterimol/L: 13.2639

Surface and Volume Properties
Accessible surface: 466.784	Positive charged surface: 273.654	Negative charged surface: 193.129	Volume: 238.625
Hydrophobic surface: 401.5	Hydrophilic surface: 65.284

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.