MMsINC Database Search


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MMsINC code: MMs02464097

Type: Neutral
Formula: C₁₁H₁₄BrN₃O₅

SMILES:

BrCC(=O)NCC1OC(N2C=CC(=O)NC2=O)CC1O

InChI:

InChI=1/C11H14BrN3O5/c12-4-9(18)13-5-7-6(16)3-10(20-7)15-2-1-8(17)14-11(15)19/h1-2,6-7,10,16H,3-5H2,(H,13,18)(H,14,17,19)/t6-,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0349 kcal/mol

Physical Properties
Molecular Weight: 348.153 g/mol	logS: -1.7446	SlogP: -0.9611	Reactive groups: 1

Topological Properties
Globularity: 0.0782137	Sterimol/B1: 2.43113	Sterimol/B2: 2.76725	Sterimol/B3: 3.96908
Sterimol/B4: 7.12022	Sterimol/L: 15.6022

Surface and Volume Properties
Accessible surface: 518.617	Positive charged surface: 291.173	Negative charged surface: 227.443	Volume: 259
Hydrophobic surface: 219.94	Hydrophilic surface: 298.677

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.