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PUBCHEM-ZINC01610959

 MMsINC code: MMs02816159
Type: Neutral
Formula: C10H14N5O5P
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)CC1)(O)(O)=O
InChI:   InChI=1/C10H14N5O5P/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(20-7)3-19-21(16,17)18/h4-7H,1-3H2,(H2,11,12,13)(H2,16,17,18)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-29.1806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.226 g/mol  logS: -1.55888  SlogP: -0.7793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605365  Sterimol/B1: 2.3543  Sterimol/B2: 3.67548  Sterimol/B3: 4.50756
  Sterimol/B4: 5.15782  Sterimol/L: 15.9049 
 
 Surface and Volume Properties
  Accessible surface: 525.529  Positive charged surface: 367.284  Negative charged surface: 158.246  Volume: 253.125
  Hydrophobic surface: 205.962  Hydrophilic surface: 319.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02816160
PUBCHEM-ZINC01610959