PUBCHEM-ZINC03869865

MMsINC code: MMs03078990

• Type: Neutral
• Formula: C₉H₁₄N₅O₇P
• SMILES: P(OCC(O)C(O)C1=NC2=C(NC(=NC2=O)N)NC1)(O)(O)=O
• InChI: InChI=1/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6-/m1/s1

Potential Energy
Epot(MMFF94)=3.4806 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.213 g/mol
• logS: -0.55598
• SlogP: -4.5949
• Reactive groups: 0

Topological Properties

• Globularity: 0.044688
• Sterimol/B1: 2.34749
• Sterimol/B2: 3.24705
• Sterimol/B3: 3.52473
• Sterimol/B4: 6.66128
• Sterimol/L: 16.5556

Surface and Volume Properties

• Accessible surface: 525.991
• Positive charged surface: 349.485
• Negative charged surface: 176.506
• Volume: 255.875
• Hydrophobic surface: 97.7551
• Hydrophilic surface: 428.2359

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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