NCID-ZINC04714977

MMsINC code: MMs02395906

• Type: Neutral
• Formula: C₁₁H₁₅N₄O₆+
• SMILES: O1C(CO)C(O)C(O)C1n1c2NC(=O)NC(=O)c2[n+](c1)C
• InChI: InChI=1/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=38.0362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.263 g/mol
• logS: -0.33452
• SlogP: -2.3459
• Reactive groups: 0

Topological Properties

• Globularity: 0.0885354
• Sterimol/B1: 2.05653
• Sterimol/B2: 3.1268
• Sterimol/B3: 4.00205
• Sterimol/B4: 7.89629
• Sterimol/L: 13.2211

Surface and Volume Properties

• Accessible surface: 488.393
• Positive charged surface: 367.831
• Negative charged surface: 120.561
• Volume: 246
• Hydrophobic surface: 156.385
• Hydrophilic surface: 332.008

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 1