NCID-ZINC05722719

MMsINC code: MMs02489558

• Type: Neutral
• Formula: C₁₁H₁₇N₅O₅
• SMILES: O1C(CO)C(N\C(=N\O)\N)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C11H17N5O5/c1-5-3-16(11(19)14-9(5)18)8-2-6(7(4-17)21-8)13-10(12)15-20/h3,6-8,17,20H,2,4H2,1H3,(H3,12,13,15)(H,14,18,19)/t6-,7+,8+/m1/s1

Potential Energy
Epot(MMFF94)=2.27034 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.287 g/mol
• logS: -0.43045
• SlogP: -1.7886
• Reactive groups: 0

Topological Properties

• Globularity: 0.0934517
• Sterimol/B1: 3.28244
• Sterimol/B2: 4.00271
• Sterimol/B3: 4.9632
• Sterimol/B4: 5.54383
• Sterimol/L: 14.7434

Surface and Volume Properties

• Accessible surface: 517.397
• Positive charged surface: 344.231
• Negative charged surface: 173.166
• Volume: 254.875
• Hydrophobic surface: 198.07
• Hydrophilic surface: 319.327

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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