NCID-ZINC03938004

MMsINC code: MMs02381928

• Type: Neutral
• Formula: C₁₂H₁₄BrN₅O₅
• SMILES: Brc1n(c2ncnc(N)c2c1C(=O)N)C1OC(CO)C(O)C1O
• InChI: InChI=1/C12H14BrN5O5/c13-8-4(10(15)22)5-9(14)16-2-17-11(5)18(8)12-7(21)6(20)3(1-19)23-12/h2-3,6-7,12,19-21H,1H2,(H2,15,22)(H2,14,16,17)/t3-,6+,7-,12-/m0/s1

Potential Energy
Epot(MMFF94)=70.5684 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.178 g/mol
• logS: -2.95921
• SlogP: -1.4181
• Reactive groups: 0

Topological Properties

• Globularity: 0.11096
• Sterimol/B1: 2.49679
• Sterimol/B2: 2.94759
• Sterimol/B3: 4.68045
• Sterimol/B4: 7.98529
• Sterimol/L: 13.7645

Surface and Volume Properties

• Accessible surface: 518.321
• Positive charged surface: 334.767
• Negative charged surface: 178.559
• Volume: 282.75
• Hydrophobic surface: 169.602
• Hydrophilic surface: 348.719

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1