MMsINC Database Search


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MMsINC code: MMs03454232

Type: Neutral
Formula: C₁₀H₁₁BrN₈O₂

SMILES:

Brc1nc2c(ncnc2N)n1C1OC(CO)C(N=[N+]=[N-])C1

InChI:

InChI=1/C10H11BrN8O2/c11-10-16-7-8(12)14-3-15-9(7)19(10)6-1-4(17-18-13)5(2-20)21-6/h3-6,20H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1274 kcal/mol

Physical Properties
Molecular Weight: 355.156 g/mol	logS: -3.42778	SlogP: 1.2252	Reactive groups: 1

Topological Properties
Globularity: 0.122827	Sterimol/B1: 2.25388	Sterimol/B2: 4.10106	Sterimol/B3: 5.46693
Sterimol/B4: 5.53289	Sterimol/L: 13.5747

Surface and Volume Properties
Accessible surface: 500.609	Positive charged surface: 286.251	Negative charged surface: 214.358	Volume: 259
Hydrophobic surface: 191.72	Hydrophilic surface: 308.889

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.