MMsINC Database Search


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MMsINC code: MMs02815715

Type: Neutral
Formula: C₁₁H₁₅BrN₄O₂

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CCCC

InChI:

InChI=1/C11H15BrN4O2/c1-4-5-6-16-7-8(13-10(16)12)14(2)11(18)15(3)9(7)17/h4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.5933 kcal/mol

Physical Properties
Molecular Weight: 315.171 g/mol	logS: -3.42466	SlogP: 2.3539	Reactive groups: 0

Topological Properties
Globularity: 0.0709687	Sterimol/B1: 2.1444	Sterimol/B2: 4.17548	Sterimol/B3: 4.28344
Sterimol/B4: 6.59541	Sterimol/L: 13.7047

Surface and Volume Properties
Accessible surface: 490.225	Positive charged surface: 320.275	Negative charged surface: 169.951	Volume: 253.375
Hydrophobic surface: 374.304	Hydrophilic surface: 115.921

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.