NCID-ZINC01735013

MMsINC code: MMs02357168

• Type: Neutral
• Formula: C₁₁H₁₆N₅O₄+
• SMILES: O1C(CO)C(O)C(O)C1[n+]1c[nH]c(-c2[nH]ccn2)c1N
• InChI: InChI=1/C11H15N5O4/c12-9-6(10-13-1-2-14-10)15-4-16(9)11-8(19)7(18)5(3-17)20-11/h1-2,4-5,7-8,11,17-19H,3H2,(H3,12,13,14)/p+1/t5-,7-,8+,11+/m1/s1

Potential Energy
Epot(MMFF94)=63.417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.28 g/mol
• logS: -0.71413
• SlogP: -2.0185
• Reactive groups: 0

Topological Properties

• Globularity: 0.0606795
• Sterimol/B1: 3.37381
• Sterimol/B2: 3.4779
• Sterimol/B3: 3.51673
• Sterimol/B4: 5.50096
• Sterimol/L: 14.5974

Surface and Volume Properties

• Accessible surface: 490.918
• Positive charged surface: 380.363
• Negative charged surface: 110.555
• Volume: 245.125
• Hydrophobic surface: 181.636
• Hydrophilic surface: 309.282

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0