ACROSORGANICS-ZINC04262592

MMsINC code: MMs00017680

• Type: Neutral
• Formula: C₁₅H₂₁N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2c(nc1)c(nnc2)NC\C=C(/CO)\C
• InChI: InChI=1/C15H21N5O5/c1-8(5-21)2-3-16-14-11-9(4-18-19-14)20(7-17-11)15-13(24)12(23)10(6-22)25-15/h2,4,7,10,12-13,15,21-24H,3,5-6H2,1H3,(H,16,19)/b8-2+/t10-,12+,13+,15+/m1/s1

Potential Energy
Epot(MMFF94)=107.959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.363 g/mol
• logS: -0.42581
• SlogP: -1.1162
• Reactive groups: 0

Topological Properties

• Globularity: 0.0351421
• Sterimol/B1: 2.22813
• Sterimol/B2: 4.18836
• Sterimol/B3: 4.53221
• Sterimol/B4: 5.5639
• Sterimol/L: 17.9642

Surface and Volume Properties

• Accessible surface: 600.213
• Positive charged surface: 442.075
• Negative charged surface: 158.138
• Volume: 314.25
• Hydrophobic surface: 300.323
• Hydrophilic surface: 299.89

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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