MMsINC Database Search


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MMsINC code: MMs03764778

Type: Neutral
Formula: C₁₁H₁₇BrN₅O₅+

SMILES:

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

InChI:

InChI=1/C11H16BrN5O5/c1-11(12)8(19)14-10(20)17(9(11)21-2)7-3-5(15-16-13)6(4-18)22-7/h5-7,9,13,18H,3-4H2,1-2H3/p+1/t5-,6-,7-,9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8906 kcal/mol

Physical Properties
Molecular Weight: 379.191 g/mol	logS: -1.79177	SlogP: 0.11047	Reactive groups: 0

Topological Properties
Globularity: 0.264684	Sterimol/B1: 2.48924	Sterimol/B2: 4.32146	Sterimol/B3: 5.63998
Sterimol/B4: 5.9955	Sterimol/L: 11.8907

Surface and Volume Properties
Accessible surface: 507.92	Positive charged surface: 318.344	Negative charged surface: 189.576	Volume: 283.625
Hydrophobic surface: 215.011	Hydrophilic surface: 292.909

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.