IFLAB-ZINC04340295

MMsINC code: MMs02044273

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1NC
• InChI: InChI=1/C11H15N5O5/c1-12-11-15-5-8(13-3-14-9(5)20)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H,12,15)(H,13,14,20)/t4-,6+,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=93.3152 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.271 g/mol
• logS: -1.01293
• SlogP: -1.965
• Reactive groups: 0

Topological Properties

• Globularity: 0.178808
• Sterimol/B1: 2.26612
• Sterimol/B2: 3.62489
• Sterimol/B3: 3.66373
• Sterimol/B4: 9.04435
• Sterimol/L: 12.0898

Surface and Volume Properties

• Accessible surface: 485.533
• Positive charged surface: 378.175
• Negative charged surface: 107.358
• Volume: 247.125
• Hydrophobic surface: 206.081
• Hydrophilic surface: 279.452

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