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PUBCHEM-ZINC05963100

 MMsINC code: MMs03463429
Type: Neutral
Formula: C11H18N5O5P
SMILES:   P(OC(C)C)(O)(=O)COCCn1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C11H18N5O5P/c1-7(2)21-22(18,19)6-20-4-3-16-5-13-8-9(16)14-11(12)15-10(8)17/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H3,12,14,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.269 g/mol  logS: -1.27929  SlogP: -0.6466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977733  Sterimol/B1: 3.925  Sterimol/B2: 4.16632  Sterimol/B3: 4.40816
  Sterimol/B4: 4.47172  Sterimol/L: 16.4423 
 
 Surface and Volume Properties
  Accessible surface: 573.776  Positive charged surface: 397.039  Negative charged surface: 176.737  Volume: 280.625
  Hydrophobic surface: 274.953  Hydrophilic surface: 298.823
 
 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.