PUBCHEM-ZINC05544829

MMsINC code: MMs03303260

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₇
• SMILES: O1C(CO)C(NC(=O)C)C(O)C1n1cnc([N+](=O)[O-])c1C(=O)N
• InChI: InChI=1/C11H15N5O7/c1-4(18)14-6-5(2-17)23-11(8(6)19)15-3-13-10(16(21)22)7(15)9(12)20/h3,5-6,8,11,17,19H,2H2,1H3,(H2,12,20)(H,14,18)/t5-,6+,8+,11-/m0/s1

Potential Energy
Epot(MMFF94)=88.3148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.269 g/mol
• logS: -1.3367
• SlogP: -2.259
• Reactive groups: 0

Topological Properties

• Globularity: 0.145682
• Sterimol/B1: 2.41617
• Sterimol/B2: 3.49582
• Sterimol/B3: 4.33672
• Sterimol/B4: 6.00336
• Sterimol/L: 14.5615

Surface and Volume Properties

• Accessible surface: 518.572
• Positive charged surface: 307.794
• Negative charged surface: 210.778
• Volume: 263.625
• Hydrophobic surface: 193.296
• Hydrophilic surface: 325.276

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 1