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PUBCHEM-ZINC06584875

 MMsINC code: MMs03809559
Type: Neutral
Formula: C10H15N4O5P
SMILES:   P(O)(O)(=O)COC(Cn1c2c(nc1)c(ncc2)N)CO
InChI:   InChI=1/C10H15N4O5P/c11-10-9-8(1-2-12-10)14(5-13-9)3-7(4-15)19-6-20(16,17)18/h1-2,5,7,15H,3-4,6H2,(H2,11,12)(H2,16,17,18)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.227 g/mol  logS: 0.55133  SlogP: -1.2776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228642  Sterimol/B1: 3.08521  Sterimol/B2: 3.58062  Sterimol/B3: 5.88867
  Sterimol/B4: 6.10208  Sterimol/L: 12.2441 
 
 Surface and Volume Properties
  Accessible surface: 483.278  Positive charged surface: 347.02  Negative charged surface: 136.259  Volume: 250.25
  Hydrophobic surface: 200.599  Hydrophilic surface: 282.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.