SIAL-ZINC05274056

MMsINC code: MMs03927456

• Type: Neutral
• Formula: C₁₉H₂₄N₇O₁₃P
• SMILES: P(OC1C(O)C(OC1CO)N1C=CC(=O)NC1=O)(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)C(O)C1O)(O)=O
• InChI: InChI=1/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-11(30)10(29)7(38-16)4-36-40(34,35)39-13-6(3-27)37-17(12(13)31)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/t6-,7+,10-,11-,12+,13+,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=62.9643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 589.411 g/mol
• logS: -1.28207
• SlogP: -5.137
• Reactive groups: 0

Topological Properties

• Globularity: 0.081992
• Sterimol/B1: 3.4122
• Sterimol/B2: 3.82849
• Sterimol/B3: 5.45334
• Sterimol/B4: 9.48391
• Sterimol/L: 18.1422

Surface and Volume Properties

• Accessible surface: 814.85
• Positive charged surface: 533.296
• Negative charged surface: 281.554
• Volume: 448.625
• Hydrophobic surface: 292.846
• Hydrophilic surface: 522.004

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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