NCID-ZINC05121089

MMsINC code: MMs02443290

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=60.9112 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: 0.0914534
• Sterimol/B1: 2.40214
• Sterimol/B2: 2.60986
• Sterimol/B3: 5.32725
• Sterimol/B4: 5.69194
• Sterimol/L: 15.4771

Surface and Volume Properties

• Accessible surface: 515.767
• Positive charged surface: 379.357
• Negative charged surface: 136.41
• Volume: 267
• Hydrophobic surface: 243.558
• Hydrophilic surface: 272.209

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