MMsINC Database Search


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MMsINC code: MMs03714366

Type: Neutral
Formula: C₁₂H₁₉BrN₅O₅+

SMILES:

BrC1(C)C(OCC)N(C2OC(CO)C(N=[N+]=N)C2)C(=O)NC1=O

InChI:

InChI=1/C12H18BrN5O5/c1-3-22-10-12(2,13)9(20)15-11(21)18(10)8-4-6(16-17-14)7(5-19)23-8/h6-8,10,14,19H,3-5H2,1-2H3/p+1/t6-,7-,8-,10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7193 kcal/mol

Physical Properties
Molecular Weight: 393.218 g/mol	logS: -2.11898	SlogP: 0.50057	Reactive groups: 0

Topological Properties
Globularity: 0.263964	Sterimol/B1: 2.48871	Sterimol/B2: 4.05442	Sterimol/B3: 5.12569
Sterimol/B4: 7.5787	Sterimol/L: 11.841

Surface and Volume Properties
Accessible surface: 546.341	Positive charged surface: 322.485	Negative charged surface: 223.855	Volume: 301.375
Hydrophobic surface: 215.254	Hydrophilic surface: 331.087

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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.