NCID-ZINC05707092

MMsINC code: MMs02487936

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2NC(=O)N=C(NC)c2nc1
• InChI: InChI=1/C11H15N5O5/c1-12-8-5-9(15-11(20)14-8)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6+,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=84.2352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.271 g/mol
• logS: -0.55967
• SlogP: -1.8984
• Reactive groups: 0

Topological Properties

• Globularity: 0.074104
• Sterimol/B1: 2.86783
• Sterimol/B2: 3.6536
• Sterimol/B3: 3.76297
• Sterimol/B4: 5.5979
• Sterimol/L: 15.0327

Surface and Volume Properties

• Accessible surface: 498.403
• Positive charged surface: 384.077
• Negative charged surface: 114.326
• Volume: 248.625
• Hydrophobic surface: 238.532
• Hydrophilic surface: 259.871

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