PUBCHEM-ZINC01095030

MMsINC code: MMs02768726

• Type: Neutral
• Formula: C₁₆H₁₇N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(Nc3ccccc3)c2nc1
• InChI: InChI=1/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13+,16+/m1/s1

Potential Energy
Epot(MMFF94)=111.25 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.343 g/mol
• logS: -2.86212
• SlogP: 0.2769
• Reactive groups: 0

Topological Properties

• Globularity: 0.0356204
• Sterimol/B1: 3.50186
• Sterimol/B2: 3.67529
• Sterimol/B3: 4.42106
• Sterimol/B4: 4.67335
• Sterimol/L: 17.4035

Surface and Volume Properties

• Accessible surface: 570.686
• Positive charged surface: 396.231
• Negative charged surface: 174.455
• Volume: 302.25
• Hydrophobic surface: 325.614
• Hydrophilic surface: 245.072

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