NCID-ZINC05639823

MMsINC code: MMs02481502

• Type: Neutral
• Formula: C₁₁H₁₆N₆O₆
• SMILES: O1C(CNC(=O)N(N=O)C)C(O)C(O)C1N1C=CC(=NC1=O)N
• InChI: InChI=1/C11H16N6O6/c1-16(15-22)10(20)13-4-5-7(18)8(19)9(23-5)17-3-2-6(12)14-11(17)21/h2-3,5,7-9,18-19H,4H2,1H3,(H,13,20)(H2,12,14,21)/t5-,7+,8-,9+/m0/s1

Potential Energy
Epot(MMFF94)=53.3601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.285 g/mol
• logS: -0.72209
• SlogP: -1.9376
• Reactive groups: 0

Topological Properties

• Globularity: 0.0563868
• Sterimol/B1: 3.24389
• Sterimol/B2: 3.42493
• Sterimol/B3: 3.9738
• Sterimol/B4: 7.03607
• Sterimol/L: 14.8149

Surface and Volume Properties

• Accessible surface: 535.451
• Positive charged surface: 343.257
• Negative charged surface: 192.194
• Volume: 267.5
• Hydrophobic surface: 269.045
• Hydrophilic surface: 266.406

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 1