NCID-ZINC05573187

MMsINC code: MMs02476661

• Type: Neutral
• Formula: C₁₁H₁₆N₆O₆
• SMILES: O1C(CO)C(NC(=O)N(N=O)C)C(O)C1N1C=CC(=NC1=O)N
• InChI: InChI=1/C11H16N6O6/c1-16(15-22)10(20)14-7-5(4-18)23-9(8(7)19)17-3-2-6(12)13-11(17)21/h2-3,5,7-9,18-19H,4H2,1H3,(H,14,20)(H2,12,13,21)/t5-,7-,8-,9+/m1/s1

Potential Energy
Epot(MMFF94)=61.0294 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: 0.312516
• Sterimol/B1: 2.43755
• Sterimol/B2: 4.2608
• Sterimol/B3: 4.32092
• Sterimol/B4: 8.18021
• Sterimol/L: 11.6203

Surface and Volume Properties

• Accessible surface: 503.937
• Positive charged surface: 332.531
• Negative charged surface: 171.406
• Volume: 266.125
• Hydrophobic surface: 257.02
• Hydrophilic surface: 246.917

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