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PUBCHEM-ZINC05976871

 MMsINC code: MMs03472285
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5284 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: 0.130274  Sterimol/B1: 2.8936  Sterimol/B2: 4.53721  Sterimol/B3: 6.08218
  Sterimol/B4: 6.21424  Sterimol/L: 13.1582 
 
 Surface and Volume Properties
  Accessible surface: 530.613  Positive charged surface: 400.512  Negative charged surface: 130.102  Volume: 302.875
  Hydrophobic surface: 263.94  Hydrophilic surface: 266.673
 
 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.