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MMsINC code: MMs03769299

Type: Neutral
Formula: C₁₀H₁₃BrFN₅O₄

SMILES:

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

InChI:

InChI=1/C10H13BrFN5O4/c1-10(11)7(15-16-13)17(9(20)14-8(10)19)6-2-4(12)5(3-18)21-6/h4-7,18H,2-3H2,1H3,(H,14,19,20)/t4-,5+,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6194 kcal/mol

Physical Properties
Molecular Weight: 366.147 g/mol	logS: -1.99721	SlogP: 1.6134	Reactive groups: 1

Topological Properties
Globularity: 0.128636	Sterimol/B1: 3.53156	Sterimol/B2: 3.72244	Sterimol/B3: 4.17173
Sterimol/B4: 5.66487	Sterimol/L: 12.8007

Surface and Volume Properties
Accessible surface: 488.47	Positive charged surface: 227.884	Negative charged surface: 260.587	Volume: 259
Hydrophobic surface: 153.928	Hydrophilic surface: 334.542

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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.