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PUBCHEM-ZINC06119267

 MMsINC code: MMs03548234
Type: Neutral
Formula: C13H17N5O4
SMILES:   O1C(CO)C(O)CC1n1c2N=CN3C(=NC(O)CC3)c2nc1
InChI:   InChI=1/C13H17N5O4/c19-4-8-7(20)3-10(22-8)18-6-14-11-12(18)15-5-17-2-1-9(21)16-13(11)17/h5-10,19-21H,1-4H2/t7-,8+,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.31 g/mol  logS: -1.03662  SlogP: -0.9366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496923  Sterimol/B1: 2.79741  Sterimol/B2: 3.11573  Sterimol/B3: 3.53644
  Sterimol/B4: 5.73811  Sterimol/L: 15.677 
 
 Surface and Volume Properties
  Accessible surface: 524.096  Positive charged surface: 407.502  Negative charged surface: 116.594  Volume: 268.75
  Hydrophobic surface: 284.309  Hydrophilic surface: 239.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.