PUBCHEM-ZINC03869720

MMsINC code: MMs03078842

• Type: Neutral
• Formula: C₉H₁₅N₄O₉P
• SMILES: P(OCC1OC(NC=2NC(=O)NC(=O)C=2N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/t2-,4-,5-,8+/m0/s1

Potential Energy
Epot(MMFF94)=-17.0681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.212 g/mol
• logS: 0.35617
• SlogP: -4.971
• Reactive groups: 0

Topological Properties

• Globularity: 0.148549
• Sterimol/B1: 3.87428
• Sterimol/B2: 4.3223
• Sterimol/B3: 4.59761
• Sterimol/B4: 5.32033
• Sterimol/L: 14.676

Surface and Volume Properties

• Accessible surface: 544.153
• Positive charged surface: 336.079
• Negative charged surface: 208.074
• Volume: 260.875
• Hydrophobic surface: 92.805
• Hydrophilic surface: 451.348

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0