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PUBCHEM-ZINC02020246

 MMsINC code: MMs02855672
Type: Neutral
Formula: C9H14N5O4P
SMILES:   P(O)(O)(=O)COC(Cn1c2ncnc(N)c2nc1)C
InChI:   InChI=1/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.216 g/mol  logS: -0.90392  SlogP: -0.855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247249  Sterimol/B1: 2.72245  Sterimol/B2: 4.0822  Sterimol/B3: 4.86835
  Sterimol/B4: 6.93781  Sterimol/L: 12.1768 
 
 Surface and Volume Properties
  Accessible surface: 454.93  Positive charged surface: 337.212  Negative charged surface: 117.718  Volume: 238.25
  Hydrophobic surface: 187.768  Hydrophilic surface: 267.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.