MMsINC Database Search


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MMsINC code: MMs03708643

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)=34.8305 kcal/mol

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

Topological Properties
Globularity: 0.364944	Sterimol/B1: 2.41246	Sterimol/B2: 2.477	Sterimol/B3: 6.93116
Sterimol/B4: 7.01083	Sterimol/L: 12.1715

Surface and Volume Properties
Accessible surface: 529.089	Positive charged surface: 306.115	Negative charged surface: 222.974	Volume: 300.875
Hydrophobic surface: 203.813	Hydrophilic surface: 325.276

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.