SIAL-ZINC04543989

MMsINC code: MMs03921675

• Type: Neutral
• Formula: C₁₉H₂₅N₈O₁₀P
• SMILES: P(OC1CC(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)CC1O)(O)=O
• InChI: InChI=1/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/t8-,9-,10+,11-,13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=12.43 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.429 g/mol
• logS: -2.29145
• SlogP: -2.8376
• Reactive groups: 0

Topological Properties

• Globularity: 0.0677826
• Sterimol/B1: 4.22224
• Sterimol/B2: 4.5553
• Sterimol/B3: 5.30699
• Sterimol/B4: 6.29967
• Sterimol/L: 23.6204

Surface and Volume Properties

• Accessible surface: 825.273
• Positive charged surface: 562.467
• Negative charged surface: 262.806
• Volume: 440
• Hydrophobic surface: 325.988
• Hydrophilic surface: 499.285

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0