NCID-ZINC01607413

MMsINC code: MMs02259203

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NOC)c2nc1
• InChI: InChI=1/C11H15N5O5/c1-20-15-9-6-10(13-3-12-9)16(4-14-6)11-8(19)7(18)5(2-17)21-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,15)/t5-,7-,8-,11-/m1/s1

Potential Energy
Epot(MMFF94)=97.7372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.271 g/mol
• logS: -1.11125
• SlogP: -1.4934
• Reactive groups: 0

Topological Properties

• Globularity: 0.0391675
• Sterimol/B1: 2.80402
• Sterimol/B2: 3.22366
• Sterimol/B3: 3.67074
• Sterimol/B4: 5.76325
• Sterimol/L: 16.2528

Surface and Volume Properties

• Accessible surface: 518.64
• Positive charged surface: 421.225
• Negative charged surface: 97.4156
• Volume: 252
• Hydrophobic surface: 257.955
• Hydrophilic surface: 260.685

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: 0
• Oprea's lead like rule: 1