MMsINC Database Search


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MMsINC code: MMs02502992

Type: Neutral
Formula: C₁₀H₁₃BrN₈O₄

SMILES:

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

InChI:

InChI=1/C10H13BrN8O4/c1-10(11)7(16-18-13)19(9(22)14-8(10)21)6-2-4(15-17-12)5(3-20)23-6/h4-7,20H,2-3H2,1H3,(H,14,21,22)/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)=25.6531 kcal/mol

Physical Properties
Molecular Weight: 389.17 g/mol	logS: -1.83964	SlogP: 1.5343	Reactive groups: 1

Topological Properties
Globularity: 0.177071	Sterimol/B1: 3.14334	Sterimol/B2: 4.39929	Sterimol/B3: 4.85834
Sterimol/B4: 6.33955	Sterimol/L: 12.2534

Surface and Volume Properties
Accessible surface: 513.865	Positive charged surface: 230.087	Negative charged surface: 283.778	Volume: 278.375
Hydrophobic surface: 145.104	Hydrophilic surface: 368.761

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.