NCID-ZINC06006126

MMsINC code: MMs02516039

• Type: Neutral
• Formula: C₁₉H₂₅N₄O₉P
• SMILES: P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(O)(=O)NC(Cc1ccccc1)C(OC)=O
• InChI: InChI=1/C19H25N4O9P/c1-30-18(26)12(9-11-5-3-2-4-6-11)22-33(28,29)31-10-13-15(24)16(25)17(32-13)23-8-7-14(20)21-19(23)27/h2-8,12-13,15-17,24-25H,9-10H2,1H3,(H2,20,21,27)(H2,22,28,29)/t12-,13+,15-,16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=73.5872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.402 g/mol
• logS: -1.88544
• SlogP: -1.83973
• Reactive groups: 0

Topological Properties

• Globularity: 0.0845906
• Sterimol/B1: 2.77259
• Sterimol/B2: 3.61988
• Sterimol/B3: 4.63523
• Sterimol/B4: 7.7845
• Sterimol/L: 17.0679

Surface and Volume Properties

• Accessible surface: 669.649
• Positive charged surface: 444.678
• Negative charged surface: 224.97
• Volume: 404.75
• Hydrophobic surface: 408.585
• Hydrophilic surface: 261.064

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0