PUBCHEM-ZINC06119249

MMsINC code: MMs03548209

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCO)c2nc1
• InChI: InChI=1/C11H15N5O5/c17-1-5-7(19)8(20)11(21-5)16-3-14-6-9(15-4-18)12-2-13-10(6)16/h2-3,5,7-8,11,17-20H,1,4H2,(H,12,13,15)/t5-,7-,8-,11-/m1/s1

Potential Energy
Epot(MMFF94)=72.5999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.271 g/mol
• logS: -0.54122
• SlogP: -2.105
• Reactive groups: 0

Topological Properties

• Globularity: 0.0421212
• Sterimol/B1: 2.26964
• Sterimol/B2: 2.48476
• Sterimol/B3: 3.82877
• Sterimol/B4: 6.33175
• Sterimol/L: 15.7089

Surface and Volume Properties

• Accessible surface: 507.342
• Positive charged surface: 407.371
• Negative charged surface: 99.9702
• Volume: 251.5
• Hydrophobic surface: 195.58
• Hydrophilic surface: 311.762

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