NCID-ZINC05121092

MMsINC code: MMs02443296

• Type: Neutral
• Formula: C₁₁H₁₄N₅O₆P
• SMILES: P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2O)CO1)(OC)=O
• InChI: InChI=1/C11H14N5O6P/c1-19-23(18)20-2-5-8(22-23)7(17)11(21-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)/t5-,7-,8+,11+,23+/m0/s1

Potential Energy
Epot(MMFF94)=64.9193 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.236 g/mol
• logS: -1.792
• SlogP: -1.138
• Reactive groups: 0

Topological Properties

• Globularity: 0.0583881
• Sterimol/B1: 2.18696
• Sterimol/B2: 3.70755
• Sterimol/B3: 4.71669
• Sterimol/B4: 5.12949
• Sterimol/L: 16.6772

Surface and Volume Properties

• Accessible surface: 515.114
• Positive charged surface: 387.241
• Negative charged surface: 127.873
• Volume: 266.625
• Hydrophobic surface: 251.37
• Hydrophilic surface: 263.744

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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