ACROSORGANICS-ZINC03831425

MMsINC code: MMs00015199

• Type: Neutral
• Formula: C₁₇H₂₁N₄O₉P
• SMILES: P(OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=Nc2cc(C)c(cc12)C)(O)(O)=O
• InChI: InChI=1/C17H21N4O9P/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/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1

Potential Energy
Epot(MMFF94)=38.9284 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.348 g/mol
• logS: -2.87017
• SlogP: -2.03396
• Reactive groups: 0

Topological Properties

• Globularity: 0.0474832
• Sterimol/B1: 2.56511
• Sterimol/B2: 3.0007
• Sterimol/B3: 3.88268
• Sterimol/B4: 10.5569
• Sterimol/L: 17.7883

Surface and Volume Properties

• Accessible surface: 670.135
• Positive charged surface: 385.472
• Negative charged surface: 284.663
• Volume: 368.875
• Hydrophobic surface: 268.293
• Hydrophilic surface: 401.842

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• 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