PUBCHEM-ZINC03870356

MMsINC code: MMs03079492

• Type: Neutral
• Formula: C₁₁H₁₅N₄O₇P
• SMILES: P(OCC1NC(C(O)C1O)c1c2NC=NC(=O)c2[nH]c1)(O)(O)=O
• InChI: InChI=1/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7-,9+,10-/m0/s1

Potential Energy
Epot(MMFF94)=-13.2271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.236 g/mol
• logS: 0.24683
• SlogP: -2.522
• Reactive groups: 0

Topological Properties

• Globularity: 0.0667315
• Sterimol/B1: 2.55492
• Sterimol/B2: 2.79313
• Sterimol/B3: 4.46876
• Sterimol/B4: 6.60822
• Sterimol/L: 15.5706

Surface and Volume Properties

• Accessible surface: 538.405
• Positive charged surface: 340.488
• Negative charged surface: 197.917
• Volume: 268.625
• Hydrophobic surface: 129.637
• Hydrophilic surface: 408.768

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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