NCID-ZINC04962535

MMsINC code: MMs02419239

• Type: Neutral
• Formula: C₁₁H₁₃BrN₄O₅
• SMILES: Brc1c/2c(n(c1)C1OC(CO)C(O)C1O)N=CN\C\2=N/O
• InChI: InChI=1/C11H13BrN4O5/c12-4-1-16(10-6(4)9(15-20)13-3-14-10)11-8(19)7(18)5(2-17)21-11/h1,3,5,7-8,11,17-20H,2H2,(H,13,14,15)/t5-,7+,8+,11+/m0/s1

Potential Energy
Epot(MMFF94)=132.142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.152 g/mol
• logS: -1.20642
• SlogP: -0.6436
• Reactive groups: 0

Topological Properties

• Globularity: 0.058083
• Sterimol/B1: 3.14872
• Sterimol/B2: 3.53959
• Sterimol/B3: 4.20766
• Sterimol/B4: 5.99588
• Sterimol/L: 12.6815

Surface and Volume Properties

• Accessible surface: 495.516
• Positive charged surface: 303.917
• Negative charged surface: 191.599
• Volume: 260.875
• Hydrophobic surface: 205.592
• Hydrophilic surface: 289.924

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