NCID-ZINC05386500

MMsINC code: MMs02457715

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1nnc2c1C=C(NC2=O)N
• InChI: InChI=1/C10H13N5O5/c11-5-1-3-6(9(19)12-5)13-14-15(3)10-8(18)7(17)4(2-16)20-10/h1,4,7-8,10,16-18H,2H2,(H3,11,12,19)/t4-,7+,8-,10+/m0/s1

Potential Energy
Epot(MMFF94)=99.955 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.244 g/mol
• logS: 0.30716
• SlogP: -3.0144
• Reactive groups: 0

Topological Properties

• Globularity: 0.100443
• Sterimol/B1: 2.71801
• Sterimol/B2: 3.40796
• Sterimol/B3: 4.32946
• Sterimol/B4: 5.00984
• Sterimol/L: 13.3195

Surface and Volume Properties

• Accessible surface: 462.252
• Positive charged surface: 301.264
• Negative charged surface: 160.988
• Volume: 228.625
• Hydrophobic surface: 128.031
• Hydrophilic surface: 334.221

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