PUBCHEM-ZINC03869909

MMsINC code: MMs03079039

• Type: Neutral
• Formula: C₁₇H₂₃N₄O₉P
• SMILES: P(OCC(O)C(O)C(O)CN1C=2NC(=O)NC(=O)C=2Nc2cc(C)c(cc12)C)(O)(O)=O
• InChI: InChI=1/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12-,14-/m1/s1

Potential Energy
Epot(MMFF94)=36.6814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.364 g/mol
• logS: -2.42567
• SlogP: -2.33436
• Reactive groups: 0

Topological Properties

• Globularity: 0.0626872
• Sterimol/B1: 2.93332
• Sterimol/B2: 2.99208
• Sterimol/B3: 4.10905
• Sterimol/B4: 10.0588
• Sterimol/L: 17.9428

Surface and Volume Properties

• Accessible surface: 676.492
• Positive charged surface: 395.476
• Negative charged surface: 281.016
• Volume: 374
• Hydrophobic surface: 268.354
• Hydrophilic surface: 408.138

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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