PUBCHEM-ZINC04771509

MMsINC code: MMs03168525

• Type: Neutral
• Formula: C₁₄H₁₅N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2-c3n(ccn3)C=Nc12)C(=O)N
• InChI: InChI=1/C14H15N5O5/c15-11(23)6-3-19(14-10(22)9(21)7(4-20)24-14)13-8(6)12-16-1-2-18(12)5-17-13/h1-3,5,7,9-10,14,20-22H,4H2,(H2,15,23)/t7-,9+,10+,14+/m0/s1

Potential Energy
Epot(MMFF94)=122.404 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.304 g/mol
• logS: -1.59069
• SlogP: -1.321
• Reactive groups: 0

Topological Properties

• Globularity: 0.0483708
• Sterimol/B1: 3.0663
• Sterimol/B2: 3.55711
• Sterimol/B3: 5.2498
• Sterimol/B4: 5.88122
• Sterimol/L: 14.6617

Surface and Volume Properties

• Accessible surface: 523.8
• Positive charged surface: 366.642
• Negative charged surface: 157.158
• Volume: 279.125
• Hydrophobic surface: 211.526
• Hydrophilic surface: 312.274

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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