PUBCHEM-ZINC02046956

MMsINC code: MMs02865200

• Type: Neutral
• Formula: C₁₇H₁₉N₇O₇
• SMILES: O=C1NC(=NC(NC(=O)Nc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)=C1N)N
• InChI: InChI=1/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m0/s1

Potential Energy
Epot(MMFF94)=50.9488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.381 g/mol
• logS: -2.78463
• SlogP: -1.5718
• Reactive groups: 0

Topological Properties

• Globularity: 0.0195435
• Sterimol/B1: 2.16361
• Sterimol/B2: 4.32987
• Sterimol/B3: 4.40396
• Sterimol/B4: 5.83613
• Sterimol/L: 20.7838

Surface and Volume Properties

• Accessible surface: 700.661
• Positive charged surface: 441.666
• Negative charged surface: 258.995
• Volume: 358.625
• Hydrophobic surface: 207.621
• Hydrophilic surface: 493.04

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0