PUBCHEM-ZINC03869906

MMsINC code: MMs03079033

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=39.4466 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: 0.066882
• Sterimol/B1: 2.44012
• Sterimol/B2: 3.00177
• Sterimol/B3: 4.12147
• Sterimol/B4: 11.0189
• Sterimol/L: 16.8955

Surface and Volume Properties

• Accessible surface: 671.968
• Positive charged surface: 396.883
• Negative charged surface: 275.085
• Volume: 372.75
• Hydrophobic surface: 268.524
• Hydrophilic surface: 403.444

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