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APOLLO-ZINC00163681

 MMsINC code: MMs00047271
Type: Neutral
Formula: C9H15N4O3P
SMILES:   [PH](O)(=O)C(NNC(N)=N)c1ccc(OC)cc1
InChI:   InChI=1/C9H15N4O3P/c1-16-7-4-2-6(3-5-7)8(17(14)15)12-13-9(10)11/h2-5,8,12,17H,1H3,(H,14,15)(H4,10,11,13)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.218 g/mol  logS: -1.33981  SlogP: -0.82623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100954  Sterimol/B1: 3.31734  Sterimol/B2: 3.86336  Sterimol/B3: 3.93971
  Sterimol/B4: 5.73001  Sterimol/L: 14.6384 
 
 Surface and Volume Properties
  Accessible surface: 477.548  Positive charged surface: 299.953  Negative charged surface: 177.596  Volume: 228
  Hydrophobic surface: 236.652  Hydrophilic surface: 240.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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: no related molecules available.