NCID-ZINC04772012

MMsINC code: MMs02402944

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1N1c2[nH]cnc2C(=NC1=O)N
• InChI: InChI=1/C10H13N5O5/c11-7-4-8(13-2-12-4)15(10(19)14-7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,12,13)(H2,11,14,19)/t3-,5+,6+,9+/m0/s1

Potential Energy
Epot(MMFF94)=84.1893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.244 g/mol
• logS: -0.66566
• SlogP: -2.506
• Reactive groups: 0

Topological Properties

• Globularity: 0.0942642
• Sterimol/B1: 2.55678
• Sterimol/B2: 3.25092
• Sterimol/B3: 3.63211
• Sterimol/B4: 7.355
• Sterimol/L: 11.9304

Surface and Volume Properties

• Accessible surface: 440.334
• Positive charged surface: 322.326
• Negative charged surface: 118.008
• Volume: 225.125
• Hydrophobic surface: 156.162
• Hydrophilic surface: 284.172

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 0
• Oprea's lead like rule: 1