PUBCHEM-ZINC03869460

MMsINC code: MMs03078567

• Type: Neutral
• Formula: C₁₀H₁₂N₅O₇P
• SMILES: P1(OC2C(OC(n3c4N=C(NC(=O)c4nc3)N)C2O)CO1)(O)=O
• InChI: InChI=1/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5+,6-,9+/m0/s1

Potential Energy
Epot(MMFF94)=15.0909 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.208 g/mol
• logS: -1.1498
• SlogP: -2.6279
• Reactive groups: 0

Topological Properties

• Globularity: 0.0870157
• Sterimol/B1: 2.78324
• Sterimol/B2: 3.10128
• Sterimol/B3: 4.59929
• Sterimol/B4: 6.25441
• Sterimol/L: 14.471

Surface and Volume Properties

• Accessible surface: 499.028
• Positive charged surface: 305.268
• Negative charged surface: 193.76
• Volume: 252.5
• Hydrophobic surface: 139.453
• Hydrophilic surface: 359.575

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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