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PUBCHEM-ZINC05976872

 MMsINC code: MMs03472286
Type: Neutral
Formula: C14H21N5O5
SMILES:   O1C(CO)C(O)CC1N1C2N=C(NC(=O)C2N=C1)NC(=O)C(C)C
InChI:   InChI=1/C14H21N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-11,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7-,8-,9-,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=56.2915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.352 g/mol  logS: -1.08956  SlogP: -2.2488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208614  Sterimol/B1: 2.63046  Sterimol/B2: 4.18003  Sterimol/B3: 5.28412
  Sterimol/B4: 7.04708  Sterimol/L: 12.5775 
 
 Surface and Volume Properties
  Accessible surface: 523.602  Positive charged surface: 393.959  Negative charged surface: 129.643  Volume: 298.75
  Hydrophobic surface: 257.161  Hydrophilic surface: 266.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.