MMsINC Database Search


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MMsINC code: MMs00260994

Type: Neutral
Formula: C₁₃H₁₈BrN₅O₃

SMILES:

Brc1nc2N(C)C(=O)N(CC(=O)N)C(=O)c2n1CCCCC

InChI:

InChI=1/C13H18BrN5O3/c1-3-4-5-6-18-9-10(16-12(18)14)17(2)13(22)19(11(9)21)7-8(15)20/h3-7H2,1-2H3,(H2,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.414 kcal/mol

Physical Properties
Molecular Weight: 372.223 g/mol	logS: -4.21844	SlogP: 1.5995	Reactive groups: 0

Topological Properties
Globularity: 0.065478	Sterimol/B1: 2.98959	Sterimol/B2: 3.58985	Sterimol/B3: 4.82298
Sterimol/B4: 7.71791	Sterimol/L: 14.4135

Surface and Volume Properties
Accessible surface: 567.55	Positive charged surface: 361.085	Negative charged surface: 206.464	Volume: 299.75
Hydrophobic surface: 353.047	Hydrophilic surface: 214.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.